(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one

C30H28N2O3S2 — CID 139681798

About (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one

(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one (PubChem CID 139681798) has the molecular formula C30H28N2O3S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one
• PubChem CID: 139681798
• Molecular Formula: C30H28N2O3S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.15
• IUPAC Name: (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one
• SMILES: O=C1C(Sc2nc3ccccc3s2)=CC(O)(CCCCOc2ccccc2)/C1=C/CCc1ccncc1
• InChI: InChI=1S/C30H28N2O3S2/c33-28-24(12-8-9-22-15-18-31-19-16-22)30(34,17-6-7-20-35-23-10-2-1-3-11-23)21-27(28)37-29-32-25-13-4-5-14-26(25)36-29/h1-5,10-16,18-19,21,34H,6-9,17,20H2/b24-12+
• InChIKey: UYOVBMXGEYASIY-WYMPLXKRSA-N
• XLogP: 6.79
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one?

The IUPAC name of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one (CID 139681798) is (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one.

What is the SMILES notation for (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one?

The canonical SMILES for (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one is O=C1C(Sc2nc3ccccc3s2)=CC(O)(CCCCOc2ccccc2)/C1=C/CCc1ccncc1.

What is the InChIKey of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one?

The InChIKey is UYOVBMXGEYASIY-WYMPLXKRSA-N. The full InChI is InChI=1S/C30H28N2O3S2/c33-28-24(12-8-9-22-15-18-31-19-16-22)30(34,17-6-7-20-35-23-10-2-1-3-11-23)21-27(28)37-29-32-25-13-4-5-14-26(25)36-29/h1-5,10-16,18-19,21,34H,6-9,17,20H2/b24-12+.

What are the key properties of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one?

(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one has a molecular weight of 528.70 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one is sourced from PubChem (CID 139681798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).