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

C18H14ClN3O3S — CID 24568671

IUPAC4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1C
InChIInChI=1S/C18H14ClN3O3S/c1-10-3-4-12(7-11(10)2)15-9-26-18(20-15)21-17(23)14-6-5-13(19)8-16(14)22(24)25/h3-9H,1-2H3,(H,20,21,23)
InChIKeyZRIDEOOTUCPCCE-UHFFFAOYSA-N
MW387.85 g/mol
LogP5.24
Rot. Bonds4

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

4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide (PubChem CID 24568671) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
PubChem CID24568671
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1C
InChIInChI=1S/C18H14ClN3O3S/c1-10-3-4-12(7-11(10)2)15-9-26-18(20-15)21-17(23)14-6-5-13(19)8-16(14)22(24)25/h3-9H,1-2H3,(H,20,21,23)
InChIKeyZRIDEOOTUCPCCE-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

4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 3407605
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24568677
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 4200583
4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 32864832
5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3378105
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 134041759
2-N,6-N-bis[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-2,6-dicarboxamide
CID 4653670
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide
CID 60619782
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide (CID 24568671) is 4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide is Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1C.
What is the InChIKey of 4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The InChIKey is ZRIDEOOTUCPCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-10-3-4-12(7-11(10)2)15-9-26-18(20-15)21-17(23)14-6-5-13(19)8-16(14)22(24)25/h3-9H,1-2H3,(H,20,21,23).
What are the key properties of 4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-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 4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 24568671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).