1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea

C27H25ClN6OS — CID 118733146

About 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea

1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118733146) has the molecular formula C27H25ClN6OS and a molecular weight of 517.06 g/mol. Its IUPAC name is 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 118733146
• Molecular Formula: C27H25ClN6OS
• Molecular Weight: 517.06 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CN(C)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)sc2c1
• InChI: InChI=1S/C27H25ClN6OS/c1-33(2)15-19-9-12-23-25(13-19)36-27(30-23)31-26(35)32-29-14-20-17-34(24-6-4-3-5-22(20)24)16-18-7-10-21(28)11-8-18/h3-14,17H,15-16H2,1-2H3,(H2,30,31,32,35)/b29-14+
• InChIKey: RMQRFSWOJBLKSV-IPPBACCNSA-N
• XLogP: 6.17
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.06
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (CID 118733146) is 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is CN(C)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)sc2c1.

What is the InChIKey of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is RMQRFSWOJBLKSV-IPPBACCNSA-N. The full InChI is InChI=1S/C27H25ClN6OS/c1-33(2)15-19-9-12-23-25(13-19)36-27(30-23)31-26(35)32-29-14-20-17-34(24-6-4-3-5-22(20)24)16-18-7-10-21(28)11-8-18/h3-14,17H,15-16H2,1-2H3,(H2,30,31,32,35)/b29-14+.

What are the key properties of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?

1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 517.06 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).