2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide

C13H13ClN2O2S — CID 107032011

IUPAC2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide
SMILESCc1noc(C)c1CNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-7-11(8(2)18-16-7)6-15-13(17)10-5-9(19)3-4-12(10)14/h3-5,19H,6H2,1-2H3,(H,15,17)
InChIKeyHJJCEKOMWHRJBK-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.16
Rot. Bonds3

About 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide

2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide (PubChem CID 107032011) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide
PubChem CID107032011
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide
SMILESCc1noc(C)c1CNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-7-11(8(2)18-16-7)6-15-13(17)10-5-9(19)3-4-12(10)14/h3-5,19H,6H2,1-2H3,(H,15,17)
InChIKeyHJJCEKOMWHRJBK-UHFFFAOYSA-N
XLogP3.16
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.16
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

2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]furan-3-carboxamide
CID 106686991
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-2-methylbenzamide
CID 103865338
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluorobenzamide
CID 47861608
5-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-ethylsulfanylbenzamide
CID 71974519
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydroxybenzamide
CID 114344508
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoro-2-methylbenzamide
CID 112702398
3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide
CID 79831298
5-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide
CID 91888242
5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylbenzamide
CID 102705730
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4-trifluorobenzamide
CID 110730995
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethoxybenzamide
CID 47861665
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methylbenzamide
CID 47861733

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide (CID 107032011) is 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide is Cc1noc(C)c1CNC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide?
The InChIKey is HJJCEKOMWHRJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-7-11(8(2)18-16-7)6-15-13(17)10-5-9(19)3-4-12(10)14/h3-5,19H,6H2,1-2H3,(H,15,17).
What are the key properties of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide?
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide has a molecular weight of 296.78 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107032011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).