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

C18H14ClN3O3S — CID 3407605

IUPAC4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESCCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C18H14ClN3O3S/c1-2-11-3-5-12(6-4-11)15-10-26-18(20-15)21-17(23)14-8-7-13(19)9-16(14)22(24)25/h3-10H,2H2,1H3,(H,20,21,23)
InChIKeyFSKUZEXDQVRVSJ-UHFFFAOYSA-N
MW387.85 g/mol
LogP5.19
Rot. Bonds5

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

4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide (PubChem CID 3407605) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
PubChem CID3407605
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESCCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C18H14ClN3O3S/c1-2-11-3-5-12(6-4-11)15-10-26-18(20-15)21-17(23)14-8-7-13(19)9-16(14)22(24)25/h3-10H,2H2,1H3,(H,20,21,23)
InChIKeyFSKUZEXDQVRVSJ-UHFFFAOYSA-N
XLogP5.19
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.85
LogP ≤ 55.19
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-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 24568671
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 4592752
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
2-chloro-4-nitro-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3910759
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 7918098
4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 32864832
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrafluorobenzamide
CID 4637733
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzamide
CID 3257856
5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3378105
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 3500120
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 5189865
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 4200583

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide (CID 3407605) is 4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide is CCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The InChIKey is FSKUZEXDQVRVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-2-11-3-5-12(6-4-11)15-10-26-18(20-15)21-17(23)14-8-7-13(19)9-16(14)22(24)25/h3-10H,2H2,1H3,(H,20,21,23).
What are the key properties of 4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide has a molecular weight of 387.85 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 3407605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).