(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

C42H33N5O2S2 — CID 59913612

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

(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 (PubChem CID 59913612) has the molecular formula C42H33N5O2S2 and a molecular weight of 703.89 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.

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
• PubChem CID: 59913612
• Molecular Formula: C42H33N5O2S2
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.21
• 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
• SMILES: CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C(c3nc4ccccc4s3)c3nc4ccccc4s3)C=C(C)O1)C(c1nc3ccccc3[nH]1)=C2
• InChI: InChI=1S/C42H33N5O2S2/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/h6-24H,4-5H2,1-3H3,(H,43,44)/b36-24+
• InChIKey: XVZSVHBLMPDURU-XBQJKBNESA-N
• XLogP: 10.77
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	10.77
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,N-diethylchromen-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,N-diethylchromen-7-amine (CID 59913612) 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.

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?

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 is CCN(CC)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,N-diethylchromen-7-amine?

The InChIKey is XVZSVHBLMPDURU-XBQJKBNESA-N. The full InChI is InChI=1S/C42H33N5O2S2/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/h6-24H,4-5H2,1-3H3,(H,43,44)/b36-24+.

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?

(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 has a molecular weight of 703.89 g/mol, XLogP of 10.77, 7 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,N-diethylchromen-7-amine is sourced from PubChem (CID 59913612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).