(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C14H11ClFNO3S — CID 67803231

IUPAC(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(F)c1Cl
InChIInChI=1S/C14H11ClFNO3S/c1-21(19)14-8(4-5-10(16)11(14)15)12(18)9-6-17-20-13(9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeySIFRCRRUQSPOCW-UHFFFAOYSA-N
MW327.76 g/mol
LogP3.31
Rot. Bonds4

About (3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 67803231) has the molecular formula C14H11ClFNO3S and a molecular weight of 327.76 g/mol. Its IUPAC name is (3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID67803231
Molecular FormulaC14H11ClFNO3S
Molecular Weight327.76 g/mol
Exact Mass327.01
IUPAC Name(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(F)c1Cl
InChIInChI=1S/C14H11ClFNO3S/c1-21(19)14-8(4-5-10(16)11(14)15)12(18)9-6-17-20-13(9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeySIFRCRRUQSPOCW-UHFFFAOYSA-N
XLogP3.31
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 67803231) is (3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CS(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(F)c1Cl.
What is the InChIKey of (3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is SIFRCRRUQSPOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3S/c1-21(19)14-8(4-5-10(16)11(14)15)12(18)9-6-17-20-13(9)7-2-3-7/h4-7H,2-3H2,1H3.
What are the key properties of (3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 327.76 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 67803231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).