N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine

C16H16ClN3S — CID 70693740

IUPACN'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine
SMILESClc1ccc(CNCCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16ClN3S/c17-13-7-5-12(6-8-13)11-18-9-10-19-16-20-14-3-1-2-4-15(14)21-16/h1-8,18H,9-11H2,(H,19,20)
InChIKeyMLXLQVHCGHMGHZ-UHFFFAOYSA-N
MW317.85 g/mol
LogP4.15
Rot. Bonds6

About N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine

N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine (PubChem CID 70693740) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine
PubChem CID70693740
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC NameN'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine
SMILESClc1ccc(CNCCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16ClN3S/c17-13-7-5-12(6-8-13)11-18-9-10-19-16-20-14-3-1-2-4-15(14)21-16/h1-8,18H,9-11H2,(H,19,20)
InChIKeyMLXLQVHCGHMGHZ-UHFFFAOYSA-N
XLogP4.15
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine 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 N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine (CID 70693740) is N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine is Clc1ccc(CNCCNc2nc3ccccc3s2)cc1.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine?
The InChIKey is MLXLQVHCGHMGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c17-13-7-5-12(6-8-13)11-18-9-10-19-16-20-14-3-1-2-4-15(14)21-16/h1-8,18H,9-11H2,(H,19,20).
What are the key properties of N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine?
N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine has a molecular weight of 317.85 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 70693740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).