[(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate

C39H39N3O5S — CID 173498317

About [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate

[(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate (PubChem CID 173498317) has the molecular formula C39H39N3O5S and a molecular weight of 661.82 g/mol. Its IUPAC name is [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate.

Molecular Properties

• Compound Name: [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
• PubChem CID: 173498317
• Molecular Formula: C39H39N3O5S
• Molecular Weight: 661.82 g/mol
• Exact Mass: 661.26
• IUPAC Name: [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
• SMILES: CCCCCCC/C(=N\OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(S)cc3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1
• InChI: InChI=1S/C39H39N3O5S/c1-5-6-7-8-9-10-36(41-47-27(4)44)30-15-21-37-34(23-30)35-24-31(39(45)29-13-19-33(48)20-14-29)16-22-38(35)42(37)32-17-11-28(12-18-32)25(2)40-46-26(3)43/h11-24,48H,5-10H2,1-4H3/b40-25+,41-36+
• InChIKey: YGVFJACDPCJGEO-VRSYVZITSA-N
• XLogP: 9.22
• TPSA: 99.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.82
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?

The IUPAC name of [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate (CID 173498317) is [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate.

What is the SMILES notation for [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?

The canonical SMILES for [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate is CCCCCCC/C(=N\OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(S)cc3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1.

What is the InChIKey of [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?

The InChIKey is YGVFJACDPCJGEO-VRSYVZITSA-N. The full InChI is InChI=1S/C39H39N3O5S/c1-5-6-7-8-9-10-36(41-47-27(4)44)30-15-21-37-34(23-30)35-24-31(39(45)29-13-19-33(48)20-14-29)16-22-38(35)42(37)32-17-11-28(12-18-32)25(2)40-46-26(3)43/h11-24,48H,5-10H2,1-4H3/b40-25+,41-36+.

What are the key properties of [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?

[(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate has a molecular weight of 661.82 g/mol, XLogP of 9.22, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 173498317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).