N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

C18H15N3O3S — CID 3331893

IUPACN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H15N3O3S/c1-11-6-7-12(2)15(8-11)16-10-25-18(19-16)20-17(22)13-4-3-5-14(9-13)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChIKeyAARLAXDEYXDGIV-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.59
Rot. Bonds4

About N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 3331893) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID3331893
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H15N3O3S/c1-11-6-7-12(2)15(8-11)16-10-25-18(19-16)20-17(22)13-4-3-5-14(9-13)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChIKeyAARLAXDEYXDGIV-UHFFFAOYSA-N
XLogP4.59
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.59
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-[4-(2,5-dimethylphenyl)-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

2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 4310552
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 7921823
3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4158043
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2671468
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2303553
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 5253857
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
3-(benzenesulfonamido)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 121041538
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4133281
N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 99148440
4-(diethylsulfamoyl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2330634

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 3331893) is N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is Cc1ccc(C)c(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is AARLAXDEYXDGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-6-7-12(2)15(8-11)16-10-25-18(19-16)20-17(22)13-4-3-5-14(9-13)21(23)24/h3-10H,1-2H3,(H,19,20,22).
What are the key properties of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 353.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 3331893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).