4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine

C13H13ClN4O2S — CID 168583950

IUPAC4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine
SMILESC=CCNc1ccc(NCc2cnc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN4O2S/c1-2-5-15-11-4-3-9(6-12(11)18(19)20)16-7-10-8-17-13(14)21-10/h2-4,6,8,15-16H,1,5,7H2
InChIKeyOFJCTIUPJHUVFV-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.91
Rot. Bonds7

About 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine

4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine (PubChem CID 168583950) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine
PubChem CID168583950
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine
SMILESC=CCNc1ccc(NCc2cnc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN4O2S/c1-2-5-15-11-4-3-9(6-12(11)18(19)20)16-7-10-8-17-13(14)21-10/h2-4,6,8,15-16H,1,5,7H2
InChIKeyOFJCTIUPJHUVFV-UHFFFAOYSA-N
XLogP3.91
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 54883132
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
CID 54883087
3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 82863669
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168580139
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine (CID 168583950) is 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine is C=CCNc1ccc(NCc2cnc(Cl)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine?
The InChIKey is OFJCTIUPJHUVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-2-5-15-11-4-3-9(6-12(11)18(19)20)16-7-10-8-17-13(14)21-10/h2-4,6,8,15-16H,1,5,7H2.
What are the key properties of 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine?
4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine has a molecular weight of 324.79 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine is sourced from PubChem (CID 168583950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).