4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid

C12H10FNO3S — CID 106926100

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)cc2F)oc1C
InChIInChI=1S/C12H10FNO3S/c1-6-7(2)17-12(14-6)18-10-4-3-8(11(15)16)5-9(10)13/h3-5H,1-2H3,(H,15,16)
InChIKeyILRQMAKUTHNMBF-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.28
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 106926100) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
PubChem CID106926100
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)cc2F)oc1C
InChIInChI=1S/C12H10FNO3S/c1-6-7(2)17-12(14-6)18-10-4-3-8(11(15)16)5-9(10)13/h3-5H,1-2H3,(H,15,16)
InChIKeyILRQMAKUTHNMBF-UHFFFAOYSA-N
XLogP3.28
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid (CID 106926100) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid is Cc1nc(Sc2ccc(C(=O)O)cc2F)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is ILRQMAKUTHNMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c1-6-7(2)17-12(14-6)18-10-4-3-8(11(15)16)5-9(10)13/h3-5H,1-2H3,(H,15,16).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid is sourced from PubChem (CID 106926100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).