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

C29H29ClN6OS — CID 118733155

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

1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 118733155) has the molecular formula C29H29ClN6OS and a molecular weight of 545.11 g/mol. Its IUPAC name is 1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
• PubChem CID: 118733155
• Molecular Formula: C29H29ClN6OS
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.18
• IUPAC Name: 1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
• SMILES: CCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4cccc(Cl)c4)c4ccccc34)sc2c1
• InChI: InChI=1S/C29H29ClN6OS/c1-3-35(4-2)17-21-12-13-25-27(15-21)38-29(32-25)33-28(37)34-31-16-22-19-36(26-11-6-5-10-24(22)26)18-20-8-7-9-23(30)14-20/h5-16,19H,3-4,17-18H2,1-2H3,(H2,32,33,34,37)/b31-16+
• InChIKey: XOOUVAZESJGERT-WCMJOSRZSA-N
• XLogP: 6.95
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	6.95
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-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea (CID 118733155) is 1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea.

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

The canonical SMILES for 1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea is CCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4cccc(Cl)c4)c4ccccc34)sc2c1.

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

The InChIKey is XOOUVAZESJGERT-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H29ClN6OS/c1-3-35(4-2)17-21-12-13-25-27(15-21)38-29(32-25)33-28(37)34-31-16-22-19-36(26-11-6-5-10-24(22)26)18-20-8-7-9-23(30)14-20/h5-16,19H,3-4,17-18H2,1-2H3,(H2,32,33,34,37)/b31-16+.

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

1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 545.11 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).