[(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate

C27H27NO3S — CID 172923043

About [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate

[(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate (PubChem CID 172923043) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate
• PubChem CID: 172923043
• Molecular Formula: C27H27NO3S
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.17
• IUPAC Name: [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate
• SMILES: O=C(O/N=C(/CC1CCCC1)C(=O)c1ccc(SC2=CC=CCC2)cc1)c1ccccc1
• InChI: InChI=1S/C27H27NO3S/c29-26(21-15-17-24(18-16-21)32-23-13-5-2-6-14-23)25(19-20-9-7-8-10-20)28-31-27(30)22-11-3-1-4-12-22/h1-5,11-13,15-18,20H,6-10,14,19H2/b28-25-
• InChIKey: GNOUWKZUOAZLHO-FVDSYPCUSA-N
• XLogP: 6.99
• TPSA: 55.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate?

The IUPAC name of [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate (CID 172923043) is [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate.

What is the SMILES notation for [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate?

The canonical SMILES for [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate is O=C(O/N=C(/CC1CCCC1)C(=O)c1ccc(SC2=CC=CCC2)cc1)c1ccccc1.

What is the InChIKey of [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate?

The InChIKey is GNOUWKZUOAZLHO-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H27NO3S/c29-26(21-15-17-24(18-16-21)32-23-13-5-2-6-14-23)25(19-20-9-7-8-10-20)28-31-27(30)22-11-3-1-4-12-22/h1-5,11-13,15-18,20H,6-10,14,19H2/b28-25-.

What are the key properties of [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate?

[(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate has a molecular weight of 445.58 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate is sourced from PubChem (CID 172923043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).