2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid

C13H13NO3S — CID 54881676

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
SMILESCc1nc(CSc2ccccc2C(=O)O)oc1C
InChIInChI=1S/C13H13NO3S/c1-8-9(2)17-12(14-8)7-18-11-6-4-3-5-10(11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyXTBAWUQAVLGJDX-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.28
Rot. Bonds4

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid (PubChem CID 54881676) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
PubChem CID54881676
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
SMILESCc1nc(CSc2ccccc2C(=O)O)oc1C
InChIInChI=1S/C13H13NO3S/c1-8-9(2)17-12(14-8)7-18-11-6-4-3-5-10(11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyXTBAWUQAVLGJDX-UHFFFAOYSA-N
XLogP3.28
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]naphthalen-1-ol
CID 115945183
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
CID 43352332
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline
CID 79143672
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 16781340
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-phenylethanone
CID 134858282
2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
CID 26608952
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid
CID 43092573
3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
CID 106372336
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 29127086
2-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-phenylpropanamide
CID 103795817

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid (CID 54881676) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid is Cc1nc(CSc2ccccc2C(=O)O)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is XTBAWUQAVLGJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-9(2)17-12(14-8)7-18-11-6-4-3-5-10(11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 263.32 g/mol, XLogP of 3.28, 4 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)methylsulfanyl]benzoic acid is sourced from PubChem (CID 54881676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).