4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide

C29H23ClN4O3S — CID 75183298

About 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide

4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 75183298) has the molecular formula C29H23ClN4O3S and a molecular weight of 543.05 g/mol. Its IUPAC name is 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 75183298
• Molecular Formula: C29H23ClN4O3S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.12
• IUPAC Name: 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide
• SMILES: Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1ccc2nc(NC(=O)c3ccc(N)cc3)sc2c1
• InChI: InChI=1S/C29H23ClN4O3S/c1-15-3-2-4-20-23(35)12-22-26(25(15)20)18(13-30)14-34(22)28(37)17-7-10-21-24(11-17)38-29(32-21)33-27(36)16-5-8-19(31)9-6-16/h2-12,18,35H,13-14,31H2,1H3,(H,32,33,36)
• InChIKey: RBNAJVYFIJUHSF-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide (CID 75183298) is 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide is Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1ccc2nc(NC(=O)c3ccc(N)cc3)sc2c1.

What is the InChIKey of 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is RBNAJVYFIJUHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O3S/c1-15-3-2-4-20-23(35)12-22-26(25(15)20)18(13-30)14-34(22)28(37)17-7-10-21-24(11-17)38-29(32-21)33-27(36)16-5-8-19(31)9-6-16/h2-12,18,35H,13-14,31H2,1H3,(H,32,33,36).

What are the key properties of 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide?

4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 543.05 g/mol, XLogP of 6.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 75183298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).