(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane

C133H125N11O10S3 — CID 159902875

About (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane

(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane (PubChem CID 159902875) has the molecular formula C133H125N11O10S3 and a molecular weight of 2133.73 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-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane.

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-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane
• PubChem CID: 159902875
• Molecular Formula: C133H125N11O10S3
• Molecular Weight: 2133.73 g/mol
• Exact Mass: 2131.88
• IUPAC Name: (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane
• SMILES: C.CC1=C/C(=C(\C)c2nc3ccccc3[nH]2)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1.CC1=CC(C(C)=C2Nc3ccccc3S2)=CC(=Cc2cc(C)c3cc/c(=N\Cc4ccccc4)cc-3o2)O1.CCN(C)c1ccc2c(c1)O/C(=C/C1=CC(=C(c3nc4ccccc4s3)c3nc4ccccc4s3)C=C(C)O1)C(c1nc3ccccc3[nH]1)=C2.CCOC(=O)/C(C)=C1/C=C(C)OC(/C=C2\C=C(C)c3ccc(N(CC)CC)cc3O2)=C1
• InChI: InChI=1S/C41H31N5O2S2.C33H28N2O2S.C32H31N3O2.C26H31NO4.CH4/c1-4-46(3)27-18-17-25-21-29(39-42-30-11-5-6-12-31(30)43-39)35(48-34(25)22-27)23-28-20-26(19-24(2)47-28)38(40-44-32-13-7-9-15-36(32)49-40)41-45-33-14-8-10-16-37(33)50-41;1-21-15-27(37-31-18-26(13-14-29(21)31)34-20-24-9-5-4-6-10-24)19-28-17-25(16-22(2)36-28)23(3)33-35-30-11-7-8-12-32(30)38-33;1-19-14-24(37-31-26-9-7-13-35-12-6-8-22(30(26)35)17-27(19)31)18-25-16-23(15-20(2)36-25)21(3)32-33-28-10-4-5-11-29(28)34-32;1-7-27(8-2)21-10-11-24-17(4)12-22(31-25(24)15-21)16-23-14-20(13-18(5)30-23)19(6)26(28)29-9-3;/h5-23H,4H2,1-3H3,(H,42,43);4-19,35H,20H2,1-3H3;4-5,10-11,14-18H,6-9,12-13H2,1-3H3,(H,33,34);10-16H,7-9H2,1-6H3;1H4/b35-23+;28-19?,33-23?,34-26+;23-21-,24-18+;20-19-,22-16+
• InChIKey: DMNAEPIJEAVLBR-BQRPIDEESA-N
• XLogP: 32.60
• TPSA: 221.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2133.73
LogP ≤ 5	32.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane?

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-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane (CID 159902875) is (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane.

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-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane?

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-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane is C.CC1=C/C(=C(\C)c2nc3ccccc3[nH]2)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1.CC1=CC(C(C)=C2Nc3ccccc3S2)=CC(=Cc2cc(C)c3cc/c(=N\Cc4ccccc4)cc-3o2)O1.CCN(C)c1ccc2c(c1)O/C(=C/C1=CC(=C(c3nc4ccccc4s3)c3nc4ccccc4s3)C=C(C)O1)C(c1nc3ccccc3[nH]1)=C2.CCOC(=O)/C(C)=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-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane?

The InChIKey is DMNAEPIJEAVLBR-BQRPIDEESA-N. The full InChI is InChI=1S/C41H31N5O2S2.C33H28N2O2S.C32H31N3O2.C26H31NO4.CH4/c1-4-46(3)27-18-17-25-21-29(39-42-30-11-5-6-12-31(30)43-39)35(48-34(25)22-27)23-28-20-26(19-24(2)47-28)38(40-44-32-13-7-9-15-36(32)49-40)41-45-33-14-8-10-16-37(33)50-41;1-21-15-27(37-31-18-26(13-14-29(21)31)34-20-24-9-5-4-6-10-24)19-28-17-25(16-22(2)36-28)23(3)33-35-30-11-7-8-12-32(30)38-33;1-19-14-24(37-31-26-9-7-13-35-12-6-8-22(30(26)35)17-27(19)31)18-25-16-23(15-20(2)36-25)21(3)32-33-28-10-4-5-11-29(28)34-32;1-7-27(8-2)21-10-11-24-17(4)12-22(31-25(24)15-21)16-23-14-20(13-18(5)30-23)19(6)26(28)29-9-3;/h5-23H,4H2,1-3H3,(H,42,43);4-19,35H,20H2,1-3H3;4-5,10-11,14-18H,6-9,12-13H2,1-3H3,(H,33,34);10-16H,7-9H2,1-6H3;1H4/b35-23+;28-19?,33-23?,34-26+;23-21-,24-18+;20-19-,22-16+;.

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-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane?

(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane has a molecular weight of 2133.73 g/mol, XLogP of 32.60, 18 rotatable bonds, 3 hydrogen bond donors, and 22 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-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane is sourced from PubChem (CID 159902875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).