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

C31H31ClN6OS — CID 118733164

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

1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118733164) has the molecular formula C31H31ClN6OS and a molecular weight of 571.15 g/mol. Its IUPAC name is 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 118733164
• Molecular Formula: C31H31ClN6OS
• Molecular Weight: 571.15 g/mol
• Exact Mass: 570.20
• IUPAC Name: 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CC1CCN(Cc2ccc3nc(NC(=O)N/N=C/c4cn(Cc5ccccc5Cl)c5ccccc45)sc3c2)CC1
• InChI: InChI=1S/C31H31ClN6OS/c1-21-12-14-37(15-13-21)18-22-10-11-27-29(16-22)40-31(34-27)35-30(39)36-33-17-24-20-38(28-9-5-3-7-25(24)28)19-23-6-2-4-8-26(23)32/h2-11,16-17,20-21H,12-15,18-19H2,1H3,(H2,34,35,36,39)/b33-17+
• InChIKey: KWSCIQMPYKIOIM-ATZGPIRCSA-N
• XLogP: 7.34
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.15
LogP ≤ 5	7.34
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-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea (CID 118733164) is 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea.

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

The canonical SMILES for 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea is CC1CCN(Cc2ccc3nc(NC(=O)N/N=C/c4cn(Cc5ccccc5Cl)c5ccccc45)sc3c2)CC1.

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

The InChIKey is KWSCIQMPYKIOIM-ATZGPIRCSA-N. The full InChI is InChI=1S/C31H31ClN6OS/c1-21-12-14-37(15-13-21)18-22-10-11-27-29(16-22)40-31(34-27)35-30(39)36-33-17-24-20-38(28-9-5-3-7-25(24)28)19-23-6-2-4-8-26(23)32/h2-11,16-17,20-21H,12-15,18-19H2,1H3,(H2,34,35,36,39)/b33-17+.

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

1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 571.15 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).