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

C18H14ClN3O3S — CID 4310552

IUPAC2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2)c1
InChIInChI=1S/C18H14ClN3O3S/c1-10-3-4-11(2)13(7-10)16-9-26-18(20-16)21-17(23)14-8-12(22(24)25)5-6-15(14)19/h3-9H,1-2H3,(H,20,21,23)
InChIKeyLCACEMWPCJSYNJ-UHFFFAOYSA-N
MW387.85 g/mol
LogP5.24
Rot. Bonds4

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

2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide (PubChem CID 4310552) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
PubChem CID4310552
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2)c1
InChIInChI=1S/C18H14ClN3O3S/c1-10-3-4-11(2)13(7-10)16-9-26-18(20-16)21-17(23)14-8-12(22(24)25)5-6-15(14)19/h3-9H,1-2H3,(H,20,21,23)
InChIKeyLCACEMWPCJSYNJ-UHFFFAOYSA-N
XLogP5.24
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.85
LogP ≤ 55.24
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'}

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Related Compounds

N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 3331893
2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 39015982
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 5253857
2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 8838906
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
2-chloro-5-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 19226631
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2,4,5-trimethoxybenzamide
CID 8838918
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 7921823
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide
CID 2329434
ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 5167153

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide (CID 4310552) is 2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide is Cc1ccc(C)c(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2)c1.
What is the InChIKey of 2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
The InChIKey is LCACEMWPCJSYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-10-3-4-11(2)13(7-10)16-9-26-18(20-16)21-17(23)14-8-12(22(24)25)5-6-15(14)19/h3-9H,1-2H3,(H,20,21,23).
What are the key properties of 2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide has a molecular weight of 387.85 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 4310552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).