2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid

C13H13NO4S — CID 106926159

IUPAC2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCOc1cc(CSc2nc(C)co2)ccc1C(=O)O
InChIInChI=1S/C13H13NO4S/c1-8-6-18-13(14-8)19-7-9-3-4-10(12(15)16)11(5-9)17-2/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyIPKAHPLCBJMQKA-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.98
Rot. Bonds5

About 2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid

2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 106926159) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID106926159
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCOc1cc(CSc2nc(C)co2)ccc1C(=O)O
InChIInChI=1S/C13H13NO4S/c1-8-6-18-13(14-8)19-7-9-3-4-10(12(15)16)11(5-9)17-2/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyIPKAHPLCBJMQKA-UHFFFAOYSA-N
XLogP2.98
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoate
CID 103520248
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid
CID 106794286
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794290
4-ethyl-2-methoxybenzoic acid
CID 18687349
5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 102926001
4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 106794296
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106924339
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid (CID 106926159) is 2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid is COc1cc(CSc2nc(C)co2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is IPKAHPLCBJMQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-8-6-18-13(14-8)19-7-9-3-4-10(12(15)16)11(5-9)17-2/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid?
2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 106926159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).