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

C27H24Cl2N6OS — CID 118733149

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

1-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118733149) has the molecular formula C27H24Cl2N6OS and a molecular weight of 551.50 g/mol. Its IUPAC name is 1-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 118733149
• Molecular Formula: C27H24Cl2N6OS
• Molecular Weight: 551.50 g/mol
• Exact Mass: 550.11
• IUPAC Name: 1-[(E)-[1-[(3,4-dichlorophenyl)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)c(Cl)c4)c4ccccc34)sc2c1
• InChI: InChI=1S/C27H24Cl2N6OS/c1-34(2)14-18-8-10-23-25(12-18)37-27(31-23)32-26(36)33-30-13-19-16-35(24-6-4-3-5-20(19)24)15-17-7-9-21(28)22(29)11-17/h3-13,16H,14-15H2,1-2H3,(H2,31,32,33,36)/b30-13+
• InChIKey: XWVCXLMCIASMLV-VVEOGCPPSA-N
• XLogP: 6.82
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	6.82
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-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (CID 118733149) is 1-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.

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

The canonical SMILES for 1-[(E)-[1-[(3,4-dichlorophenyl)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)c(Cl)c4)c4ccccc34)sc2c1.

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

The InChIKey is XWVCXLMCIASMLV-VVEOGCPPSA-N. The full InChI is InChI=1S/C27H24Cl2N6OS/c1-34(2)14-18-8-10-23-25(12-18)37-27(31-23)32-26(36)33-30-13-19-16-35(24-6-4-3-5-20(19)24)15-17-7-9-21(28)22(29)11-17/h3-13,16H,14-15H2,1-2H3,(H2,31,32,33,36)/b30-13+.

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

1-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 551.50 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).