4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

C10H8ClN3O2S — CID 55249883

IUPAC4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCc2nccs2)ccc1Cl
InChIInChI=1S/C10H8ClN3O2S/c11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10/h1-5,13H,6H2
InChIKeyDRYODIGKQFLROP-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.32
Rot. Bonds4

About 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 55249883) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID55249883
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Name4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCc2nccs2)ccc1Cl
InChIInChI=1S/C10H8ClN3O2S/c11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10/h1-5,13H,6H2
InChIKeyDRYODIGKQFLROP-UHFFFAOYSA-N
XLogP3.32
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline 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

2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 121334834
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018
2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate
CID 134489825
3-nitro-N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285246
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126
4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113444433
4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
CID 107737746
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179
2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
CID 82864309
N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline
CID 106885206

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (CID 55249883) is 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is O=[N+]([O-])c1cc(NCc2nccs2)ccc1Cl.
What is the InChIKey of 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is DRYODIGKQFLROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10/h1-5,13H,6H2.
What are the key properties of 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 269.71 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 55249883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).