(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile

C163H144N14O13S3 — CID 159421404

About (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile

(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile (PubChem CID 159421404) has the molecular formula C163H144N14O13S3 and a molecular weight of 2603.23 g/mol. Its IUPAC name is (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile
• PubChem CID: 159421404
• Molecular Formula: C163H144N14O13S3
• Molecular Weight: 2603.23 g/mol
• Exact Mass: 2601.02
• IUPAC Name: (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile
• SMILES: CC1=CC(C(C#N)=C2Nc3ccccc3S2)=CC(=Cc2cc(C)c3cc/c(=N\Cc4ccccc4)cc-3o2)O1.CCN(CC)c1ccc2c(c1)O/C(=C/C1=C/C(=C3/C(=O)c4ccccc4C3c3ccccc3)C=C(C)O1)C=C2C.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C(c3nc4ccccc4s3)c3nc4ccccc4s3)C=C(C)O1)C(c1nc3ccccc3[nH]1)=C2.CCNc1cc2c(cc1CC)C(C)=C/C(=C1/CCCC3=C1OC=CC3=C(C#N)C#N)O2.CCOC(=O)/C(C#N)=C1/C=C(C)OC(/C=C2\C=C(C)c3ccc(N(CC)CC)cc3O2)=C1
• InChI: InChI=1S/C42H33N5O2S2.C36H33NO3.C33H25N3O2S.C26H25N3O2.C26H28N2O4/c1-4-47(5-2)28-19-18-26-22-30(40-43-31-12-6-7-13-32(31)44-40)36(49-35(26)23-28)24-29-21-27(20-25(3)48-29)39(41-45-33-14-8-10-16-37(33)50-41)42-46-34-15-9-11-17-38(34)51-42;1-5-37(6-2)27-16-17-30-23(3)18-28(40-33(30)21-27)22-29-20-26(19-24(4)39-29)35-34(25-12-8-7-9-13-25)31-14-10-11-15-32(31)36(35)38;1-21-14-26(38-31-17-25(12-13-28(21)31)35-20-23-8-4-3-5-9-23)18-27-16-24(15-22(2)37-27)29(19-34)33-36-30-10-6-7-11-32(30)39-33;1-4-17-12-22-16(3)11-24(31-25(22)13-23(17)29-5-2)21-8-6-7-20-19(18(14-27)15-28)9-10-30-26(20)21;1-6-28(7-2)20-9-10-23-17(4)11-21(32-25(23)14-20)15-22-13-19(12-18(5)31-22)24(16-27)26(29)30-8-3/h6-24H,4-5H2,1-3H3,(H,43,44);7-22,34H,5-6H2,1-4H3;3-18,36H,20H2,1-2H3;9-13,29H,4-8H2,1-3H3;9-15H,6-8H2,1-5H3/b36-24+;28-22+,35-26+;27-18?,33-29?,35-25+;24-21+;21-15+,24-19-
• InChIKey: CNGLQLKLOXVBHG-CYJLSANSSA-N
• XLogP: 38.54
• TPSA: 335.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2603.23
LogP ≤ 5	38.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile?

The IUPAC name of (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile (CID 159421404) is (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile.

What is the SMILES notation for (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile?

The canonical SMILES for (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile is CC1=CC(C(C#N)=C2Nc3ccccc3S2)=CC(=Cc2cc(C)c3cc/c(=N\Cc4ccccc4)cc-3o2)O1.CCN(CC)c1ccc2c(c1)O/C(=C/C1=C/C(=C3/C(=O)c4ccccc4C3c3ccccc3)C=C(C)O1)C=C2C.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C(c3nc4ccccc4s3)c3nc4ccccc4s3)C=C(C)O1)C(c1nc3ccccc3[nH]1)=C2.CCNc1cc2c(cc1CC)C(C)=C/C(=C1/CCCC3=C1OC=CC3=C(C#N)C#N)O2.CCOC(=O)/C(C#N)=C1/C=C(C)OC(/C=C2\C=C(C)c3ccc(N(CC)CC)cc3O2)=C1.

What is the InChIKey of (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile?

The InChIKey is CNGLQLKLOXVBHG-CYJLSANSSA-N. The full InChI is InChI=1S/C42H33N5O2S2.C36H33NO3.C33H25N3O2S.C26H25N3O2.C26H28N2O4/c1-4-47(5-2)28-19-18-26-22-30(40-43-31-12-6-7-13-32(31)44-40)36(49-35(26)23-28)24-29-21-27(20-25(3)48-29)39(41-45-33-14-8-10-16-37(33)50-41)42-46-34-15-9-11-17-38(34)51-42;1-5-37(6-2)27-16-17-30-23(3)18-28(40-33(30)21-27)22-29-20-26(19-24(4)39-29)35-34(25-12-8-7-9-13-25)31-14-10-11-15-32(31)36(35)38;1-21-14-26(38-31-17-25(12-13-28(21)31)35-20-23-8-4-3-5-9-23)18-27-16-24(15-22(2)37-27)29(19-34)33-36-30-10-6-7-11-32(30)39-33;1-4-17-12-22-16(3)11-24(31-25(22)13-23(17)29-5-2)21-8-6-7-20-19(18(14-27)15-28)9-10-30-26(20)21;1-6-28(7-2)20-9-10-23-17(4)11-21(32-25(23)14-20)15-22-13-19(12-18(5)31-22)24(16-27)26(29)30-8-3/h6-24H,4-5H2,1-3H3,(H,43,44);7-22,34H,5-6H2,1-4H3;3-18,36H,20H2,1-2H3;9-13,29H,4-8H2,1-3H3;9-15H,6-8H2,1-5H3/b36-24+;28-22+,35-26+;27-18?,33-29?,35-25+;24-21+;21-15+,24-19-.

What are the key properties of (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile?

(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile has a molecular weight of 2603.23 g/mol, XLogP of 38.54, 25 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile is sourced from PubChem (CID 159421404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).