4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide

C13H10ClN3O3S — CID 32864832

IUPAC4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide
SMILESO=C(Nc1nc(C2CC2)cs1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O3S/c14-8-3-4-9(11(5-8)17(19)20)12(18)16-13-15-10(6-21-13)7-1-2-7/h3-7H,1-2H2,(H,15,16,18)
InChIKeyGDBBNDLXKJLLBV-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.83
Rot. Bonds4

About 4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide

4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide (PubChem CID 32864832) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide
PubChem CID32864832
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide
SMILESO=C(Nc1nc(C2CC2)cs1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O3S/c14-8-3-4-9(11(5-8)17(19)20)12(18)16-13-15-10(6-21-13)7-1-2-7/h3-7H,1-2H2,(H,15,16,18)
InChIKeyGDBBNDLXKJLLBV-UHFFFAOYSA-N
XLogP3.83
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.83
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
4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 3407605
2-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4,5-difluorobenzamide
CID 33301577
2,4-dichloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-5-fluorobenzamide
CID 33302941
2,4-dichloro-N-[2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 32866960
1-N,4-N-bis(4-cyclopropyl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 32869371
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 33302034
5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3378105
5-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80617667
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
2-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(diethylsulfamoyl)benzamide
CID 32865039
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide (CID 32864832) is 4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide is O=C(Nc1nc(C2CC2)cs1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
The InChIKey is GDBBNDLXKJLLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c14-8-3-4-9(11(5-8)17(19)20)12(18)16-13-15-10(6-21-13)7-1-2-7/h3-7H,1-2H2,(H,15,16,18).
What are the key properties of 4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
4-chloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide has a molecular weight of 323.76 g/mol, XLogP of 3.83, 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-cyclopropyl-1,3-thiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 32864832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).