N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide

C17H11Cl2N3O3S — CID 1113549

IUPACN-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11Cl2N3O3S/c18-12-4-5-15(19)11(6-12)8-14-9-20-17(26-14)21-16(23)10-2-1-3-13(7-10)22(24)25/h1-7,9H,8H2,(H,20,21,23)
InChIKeyOQZGYZJXJBTGJI-UHFFFAOYSA-N
MW408.27 g/mol
LogP5.20
Rot. Bonds5

About N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide

N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 1113549) has the molecular formula C17H11Cl2N3O3S and a molecular weight of 408.27 g/mol. Its IUPAC name is N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID1113549
Molecular FormulaC17H11Cl2N3O3S
Molecular Weight408.27 g/mol
Exact Mass406.99
IUPAC NameN-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11Cl2N3O3S/c18-12-4-5-15(19)11(6-12)8-14-9-20-17(26-14)21-16(23)10-2-1-3-13(7-10)22(24)25/h1-7,9H,8H2,(H,20,21,23)
InChIKeyOQZGYZJXJBTGJI-UHFFFAOYSA-N
XLogP5.20
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.20
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 N-[5-[(2,5-dichlorophenyl)methyl]-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

N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 723009
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(tetrazol-1-yl)benzamide
CID 16549853
3-acetamido-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 46485096
2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 3311957
N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 23939607
2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4673747
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 2231211
3-acetamido-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 36782312
3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170547
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide
CID 45273521
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 16549837
N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
CID 24628797

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 1113549) is N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide is O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is OQZGYZJXJBTGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3S/c18-12-4-5-15(19)11(6-12)8-14-9-20-17(26-14)21-16(23)10-2-1-3-13(7-10)22(24)25/h1-7,9H,8H2,(H,20,21,23).
What are the key properties of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 408.27 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 1113549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).