[(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate

C35H29ClN2O4S — CID 144783265

About [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate

[(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 144783265) has the molecular formula C35H29ClN2O4S and a molecular weight of 609.15 g/mol. Its IUPAC name is [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate
• PubChem CID: 144783265
• Molecular Formula: C35H29ClN2O4S
• Molecular Weight: 609.15 g/mol
• Exact Mass: 608.15
• IUPAC Name: [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)/C(CS/C3=C/C=C(/Cl)CC=C=C3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21
• InChI: InChI=1S/C35H29ClN2O4S/c1-4-38-32-17-13-24(34(40)28-12-8-5-9-22(28)2)19-29(32)30-20-25(14-18-33(30)38)35(41)31(37-42-23(3)39)21-43-27-11-7-6-10-26(36)15-16-27/h5-6,8-9,11-20H,4,10,21H2,1-3H3/b26-15+,27-16+,37-31+
• InChIKey: XCQCLTDEDBADLV-KJGCNMFHSA-N
• XLogP: 8.31
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.15
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate?

The IUPAC name of [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate (CID 144783265) is [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate.

What is the SMILES notation for [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate?

The canonical SMILES for [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)/C(CS/C3=C/C=C(/Cl)CC=C=C3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21.

What is the InChIKey of [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate?

The InChIKey is XCQCLTDEDBADLV-KJGCNMFHSA-N. The full InChI is InChI=1S/C35H29ClN2O4S/c1-4-38-32-17-13-24(34(40)28-12-8-5-9-22(28)2)19-29(32)30-20-25(14-18-33(30)38)35(41)31(37-42-23(3)39)21-43-27-11-7-6-10-26(36)15-16-27/h5-6,8-9,11-20H,4,10,21H2,1-3H3/b26-15+,27-16+,37-31+.

What are the key properties of [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate?

[(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 609.15 g/mol, XLogP of 8.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[3-[(1E,3E)-4-chlorocycloocta-1,3,6,7-tetraen-1-yl]sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 144783265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).