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

C12H10FNO3S — CID 106921242

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCc1nc(Sc2c(F)cccc2C(=O)O)oc1C
InChIInChI=1S/C12H10FNO3S/c1-6-7(2)17-12(14-6)18-10-8(11(15)16)4-3-5-9(10)13/h3-5H,1-2H3,(H,15,16)
InChIKeyOGGWBZAPSYVNAO-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.28
Rot. Bonds3

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 106921242) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
PubChem CID106921242
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCc1nc(Sc2c(F)cccc2C(=O)O)oc1C
InChIInChI=1S/C12H10FNO3S/c1-6-7(2)17-12(14-6)18-10-8(11(15)16)4-3-5-9(10)13/h3-5H,1-2H3,(H,15,16)
InChIKeyOGGWBZAPSYVNAO-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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Related Compounds

5-(4-Fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid
CID 18700464
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557190
4-Fluoro-3-[(5-methyl-1,3-oxazol-4-yl)methylsulfanyl]benzoic acid
CID 81952364
Methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate
CID 84595505
Methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate
CID 103749399
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-fluorobenzoic acid
CID 104066088
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106920856
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106920928
3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921125
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 106921126
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921176
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 106921193

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid (CID 106921242) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid is Cc1nc(Sc2c(F)cccc2C(=O)O)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is OGGWBZAPSYVNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c1-6-7(2)17-12(14-6)18-10-8(11(15)16)4-3-5-9(10)13/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
2-[(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 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid is sourced from PubChem (CID 106921242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).