2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide

C13H13ClN2OS2 — CID 107025323

IUPAC2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide
SMILESCC(C)c1csc(NC(=O)c2cc(S)ccc2Cl)n1
InChIInChI=1S/C13H13ClN2OS2/c1-7(2)11-6-19-13(15-11)16-12(17)9-5-8(18)3-4-10(9)14/h3-7,18H,1-2H3,(H,15,16,17)
InChIKeyIQMOMZYTUSAAOF-UHFFFAOYSA-N
MW312.85 g/mol
LogP4.46
Rot. Bonds3

About 2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide

2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide (PubChem CID 107025323) has the molecular formula C13H13ClN2OS2 and a molecular weight of 312.85 g/mol. Its IUPAC name is 2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide
PubChem CID107025323
Molecular FormulaC13H13ClN2OS2
Molecular Weight312.85 g/mol
Exact Mass312.02
IUPAC Name2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide
SMILESCC(C)c1csc(NC(=O)c2cc(S)ccc2Cl)n1
InChIInChI=1S/C13H13ClN2OS2/c1-7(2)11-6-19-13(15-11)16-12(17)9-5-8(18)3-4-10(9)14/h3-7,18H,1-2H3,(H,15,16,17)
InChIKeyIQMOMZYTUSAAOF-UHFFFAOYSA-N
XLogP4.46
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-hydroxy-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 18129996
2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24575395
3-amino-4-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 61479829
5-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 30715660
2-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-sulfanylbenzamide
CID 107024982
2-(3,4-dichlorophenyl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3-oxazole-4-carboxamide
CID 84560946
5-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 103604372
2,3-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 37019052
2-amino-5-fluoro-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 61479537
2-chloro-N-(5-methyl-1,3-thiazol-2-yl)-5-sulfanylbenzamide
CID 107021003
2-amino-4-methoxy-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 80504154
2-chloro-5-nitro-N-(4-propan-2-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 103821297

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide (CID 107025323) is 2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide is CC(C)c1csc(NC(=O)c2cc(S)ccc2Cl)n1.
What is the InChIKey of 2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide?
The InChIKey is IQMOMZYTUSAAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS2/c1-7(2)11-6-19-13(15-11)16-12(17)9-5-8(18)3-4-10(9)14/h3-7,18H,1-2H3,(H,15,16,17).
What are the key properties of 2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide?
2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide has a molecular weight of 312.85 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 107025323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).