4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

C17H11ClFN3O4S — CID 7583038

IUPAC4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C17H11ClFN3O4S/c1-26-15-5-3-9(6-12(15)19)13-8-27-17(20-13)21-16(23)10-2-4-11(18)14(7-10)22(24)25/h2-8H,1H3,(H,20,21,23)
InChIKeyPDWGFUPWUSGJSP-UHFFFAOYSA-N
MW407.81 g/mol
LogP4.77
Rot. Bonds5

About 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 7583038) has the molecular formula C17H11ClFN3O4S and a molecular weight of 407.81 g/mol. Its IUPAC name is 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID7583038
Molecular FormulaC17H11ClFN3O4S
Molecular Weight407.81 g/mol
Exact Mass407.01
IUPAC Name4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C17H11ClFN3O4S/c1-26-15-5-3-9(6-12(15)19)13-8-27-17(20-13)21-16(23)10-2-4-11(18)14(7-10)22(24)25/h2-8H,1H3,(H,20,21,23)
InChIKeyPDWGFUPWUSGJSP-UHFFFAOYSA-N
XLogP4.77
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 54.77
H-Bond Donors ≤ 51
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'}

Analyze 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide 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-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 16797086
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 7742220
2,4-dichloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 55382203
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 17372210
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16561590
3-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 6491053
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 16561580
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414517
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 7583038) is 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is COc1ccc(-c2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1F.
What is the InChIKey of 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is PDWGFUPWUSGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O4S/c1-26-15-5-3-9(6-12(15)19)13-8-27-17(20-13)21-16(23)10-2-4-11(18)14(7-10)22(24)25/h2-8H,1H3,(H,20,21,23).
What are the key properties of 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 407.81 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 7583038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).