[[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate

C34H29BrN2O4S — CID 76668610

About [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate

[[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 76668610) has the molecular formula C34H29BrN2O4S and a molecular weight of 641.59 g/mol. Its IUPAC name is [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate
• PubChem CID: 76668610
• Molecular Formula: C34H29BrN2O4S
• Molecular Weight: 641.59 g/mol
• Exact Mass: 640.10
• IUPAC Name: [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)C(CSCc3ccc(Br)cc3)=NOC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21
• InChI: InChI=1S/C34H29BrN2O4S/c1-4-37-31-15-11-24(33(39)27-8-6-5-7-21(27)2)17-28(31)29-18-25(12-16-32(29)37)34(40)30(36-41-22(3)38)20-42-19-23-9-13-26(35)14-10-23/h5-18H,4,19-20H2,1-3H3
• InChIKey: TXRLMCLCJORJRO-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	8.15
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 [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate?

The IUPAC name of [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate (CID 76668610) is [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate.

What is the SMILES notation for [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate?

The canonical SMILES for [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)C(CSCc3ccc(Br)cc3)=NOC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21.

What is the InChIKey of [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate?

The InChIKey is TXRLMCLCJORJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrN2O4S/c1-4-37-31-15-11-24(33(39)27-8-6-5-7-21(27)2)17-28(31)29-18-25(12-16-32(29)37)34(40)30(36-41-22(3)38)20-42-19-23-9-13-26(35)14-10-23/h5-18H,4,19-20H2,1-3H3.

What are the key properties of [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate?

[[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 641.59 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 76668610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).