(6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one

C27H16N2O2S3 — CID 146221324

About (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one

(6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one (PubChem CID 146221324) has the molecular formula C27H16N2O2S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one.

Molecular Properties

• Compound Name: (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one
• PubChem CID: 146221324
• Molecular Formula: C27H16N2O2S3
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.04
• IUPAC Name: (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one
• SMILES: O=C1/C(=C/c2ccc(N3c4ccccc4Sc4cccnc43)s2)C(O)c2cc3ccsc3cc21
• InChI: InChI=1S/C27H16N2O2S3/c30-25-17-12-15-9-11-32-23(15)14-18(17)26(31)19(25)13-16-7-8-24(33-16)29-20-4-1-2-5-21(20)34-22-6-3-10-28-27(22)29/h1-14,25,30H/b19-13+
• InChIKey: NJBLDDVCMNGISQ-CPNJWEJPSA-N
• XLogP: 7.61
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one?

The IUPAC name of (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one (CID 146221324) is (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one.

What is the SMILES notation for (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one?

The canonical SMILES for (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one is O=C1/C(=C/c2ccc(N3c4ccccc4Sc4cccnc43)s2)C(O)c2cc3ccsc3cc21.

What is the InChIKey of (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one?

The InChIKey is NJBLDDVCMNGISQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C27H16N2O2S3/c30-25-17-12-15-9-11-32-23(15)14-18(17)26(31)19(25)13-16-7-8-24(33-16)29-20-4-1-2-5-21(20)34-22-6-3-10-28-27(22)29/h1-14,25,30H/b19-13+.

What are the key properties of (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one?

(6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one has a molecular weight of 496.64 g/mol, XLogP of 7.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one is sourced from PubChem (CID 146221324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).