3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide

C35H30N4OS — CID 175666538

About 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide

3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 175666538) has the molecular formula C35H30N4OS and a molecular weight of 554.72 g/mol. Its IUPAC name is 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide
• PubChem CID: 175666538
• Molecular Formula: C35H30N4OS
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.21
• IUPAC Name: 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide
• SMILES: CCCCCCn1c2ccc(C=C(C#N)C(=O)Nc3ccccc3)cc2c2cc(-c3nc4ccccc4s3)ccc21
• InChI: InChI=1S/C35H30N4OS/c1-2-3-4-10-19-39-31-17-15-24(20-26(23-36)34(40)37-27-11-6-5-7-12-27)21-28(31)29-22-25(16-18-32(29)39)35-38-30-13-8-9-14-33(30)41-35/h5-9,11-18,20-22H,2-4,10,19H2,1H3,(H,37,40)
• InChIKey: XGLIOUYLPLRAAB-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide?

The IUPAC name of 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide (CID 175666538) is 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide.

What is the SMILES notation for 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide?

The canonical SMILES for 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide is CCCCCCn1c2ccc(C=C(C#N)C(=O)Nc3ccccc3)cc2c2cc(-c3nc4ccccc4s3)ccc21.

What is the InChIKey of 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide?

The InChIKey is XGLIOUYLPLRAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4OS/c1-2-3-4-10-19-39-31-17-15-24(20-26(23-36)34(40)37-27-11-6-5-7-12-27)21-28(31)29-22-25(16-18-32(29)39)35-38-30-13-8-9-14-33(30)41-35/h5-9,11-18,20-22H,2-4,10,19H2,1H3,(H,37,40).

What are the key properties of 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide?

3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 554.72 g/mol, XLogP of 9.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 175666538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).