N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide

C13H12ClFN2O2S — CID 9456672

IUPACN-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)oc1C
InChIInChI=1S/C13H12ClFN2O2S/c1-7-8(2)19-13(16-7)20-6-12(18)17-9-3-4-11(15)10(14)5-9/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyIBWVFSURSOVQPY-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.81
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide (PubChem CID 9456672) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
PubChem CID9456672
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)oc1C
InChIInChI=1S/C13H12ClFN2O2S/c1-7-8(2)19-13(16-7)20-6-12(18)17-9-3-4-11(15)10(14)5-9/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyIBWVFSURSOVQPY-UHFFFAOYSA-N
XLogP3.81
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide (CID 9456672) is N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)oc1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
The InChIKey is IBWVFSURSOVQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c1-7-8(2)19-13(16-7)20-6-12(18)17-9-3-4-11(15)10(14)5-9/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide has a molecular weight of 314.77 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 9456672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).