(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate

C18H13ClN2O4S — CID 16960259

IUPAC(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(-c2nc(CC(=O)Oc3ccc([N+](=O)[O-])cc3Cl)cs2)cc1
InChIInChI=1S/C18H13ClN2O4S/c1-11-2-4-12(5-3-11)18-20-13(10-26-18)8-17(22)25-16-7-6-14(21(23)24)9-15(16)19/h2-7,9-10H,8H2,1H3
InChIKeySLGOSZBJRARKQM-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.83
Rot. Bonds5

About (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate

(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 16960259) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID16960259
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(-c2nc(CC(=O)Oc3ccc([N+](=O)[O-])cc3Cl)cs2)cc1
InChIInChI=1S/C18H13ClN2O4S/c1-11-2-4-12(5-3-11)18-20-13(10-26-18)8-17(22)25-16-7-6-14(21(23)24)9-15(16)19/h2-7,9-10H,8H2,1H3
InChIKeySLGOSZBJRARKQM-UHFFFAOYSA-N
XLogP4.83
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate 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-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 16563467
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16561708
(2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate
CID 16961700
(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18207023
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
N'-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]-3-nitrobenzohydrazide
CID 27662809
4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
CID 52545143
methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039821
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324602
(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18291326

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate (CID 16960259) is (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate is Cc1ccc(-c2nc(CC(=O)Oc3ccc([N+](=O)[O-])cc3Cl)cs2)cc1.
What is the InChIKey of (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is SLGOSZBJRARKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c1-11-2-4-12(5-3-11)18-20-13(10-26-18)8-17(22)25-16-7-6-14(21(23)24)9-15(16)19/h2-7,9-10H,8H2,1H3.
What are the key properties of (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 388.83 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16960259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).