(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

C41H31N5O2S2 — CID 59032453

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

(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 (PubChem CID 59032453) has the molecular formula C41H31N5O2S2 and a molecular weight of 689.87 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.

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
• PubChem CID: 59032453
• Molecular Formula: C41H31N5O2S2
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.19
• 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
• SMILES: CCN(C)c1ccc2c(c1)O/C(=C/C1=CC(=C(c3nc4ccccc4s3)c3nc4ccccc4s3)C=C(C)O1)C(c1nc3ccccc3[nH]1)=C2
• InChI: InChI=1S/C41H31N5O2S2/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/h5-23H,4H2,1-3H3,(H,42,43)/b35-23+
• InChIKey: YPGDDIKMNGGVKJ-QCFMCPCVSA-N
• XLogP: 10.38
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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?

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 (CID 59032453) 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.

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?

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 is CCN(C)c1ccc2c(c1)O/C(=C/C1=CC(=C(c3nc4ccccc4s3)c3nc4ccccc4s3)C=C(C)O1)C(c1nc3ccccc3[nH]1)=C2.

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?

The InChIKey is YPGDDIKMNGGVKJ-QCFMCPCVSA-N. The full InChI is InChI=1S/C41H31N5O2S2/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/h5-23H,4H2,1-3H3,(H,42,43)/b35-23+.

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?

(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 has a molecular weight of 689.87 g/mol, XLogP of 10.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 59032453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).