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

C29H29ClN6OS — CID 118733154

IUPAC1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
SMILESCCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)sc2c1
InChIInChI=1S/C29H29ClN6OS/c1-3-35(4-2)17-21-11-14-25-27(15-21)38-29(32-25)33-28(37)34-31-16-22-19-36(26-8-6-5-7-24(22)26)18-20-9-12-23(30)13-10-20/h5-16,19H,3-4,17-18H2,1-2H3,(H2,32,33,34,37)/b31-16+
InChIKeyONOSYEVZBIAFIO-WCMJOSRZSA-N
MW545.11 g/mol
LogP6.95
Rot. Bonds9

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

1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 118733154) has the molecular formula C29H29ClN6OS and a molecular weight of 545.11 g/mol. Its IUPAC name is 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
PubChem CID118733154
Molecular FormulaC29H29ClN6OS
Molecular Weight545.11 g/mol
Exact Mass544.18
IUPAC Name1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
SMILESCCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)sc2c1
InChIInChI=1S/C29H29ClN6OS/c1-3-35(4-2)17-21-11-14-25-27(15-21)38-29(32-25)33-28(37)34-31-16-22-19-36(26-8-6-5-7-24(22)26)18-20-9-12-23(30)13-10-20/h5-16,19H,3-4,17-18H2,1-2H3,(H2,32,33,34,37)/b31-16+
InChIKeyONOSYEVZBIAFIO-WCMJOSRZSA-N
XLogP6.95
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea (CID 118733154) is 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[(E)-[1-[(4-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(Cc4ccc(Cl)cc4)c4ccccc34)sc2c1.
What is the InChIKey of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is ONOSYEVZBIAFIO-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H29ClN6OS/c1-3-35(4-2)17-21-11-14-25-27(15-21)38-29(32-25)33-28(37)34-31-16-22-19-36(26-8-6-5-7-24(22)26)18-20-9-12-23(30)13-10-20/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-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
1-[(E)-[1-[(4-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-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).