2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C14H14FNO3S2 — CID 104791242

IUPAC2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCOc1cccc(CSc2nc(C)c(CC(=O)O)s2)c1F
InChIInChI=1S/C14H14FNO3S2/c1-8-11(6-12(17)18)21-14(16-8)20-7-9-4-3-5-10(19-2)13(9)15/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyCTCBFQQTLHPAKG-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.52
Rot. Bonds6

About 2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 104791242) has the molecular formula C14H14FNO3S2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID104791242
Molecular FormulaC14H14FNO3S2
Molecular Weight327.40 g/mol
Exact Mass327.04
IUPAC Name2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCOc1cccc(CSc2nc(C)c(CC(=O)O)s2)c1F
InChIInChI=1S/C14H14FNO3S2/c1-8-11(6-12(17)18)21-14(16-8)20-7-9-4-3-5-10(19-2)13(9)15/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyCTCBFQQTLHPAKG-UHFFFAOYSA-N
XLogP3.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29293504
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[2-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661687
2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46683590
2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114084104
2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 19066126
2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 102939372
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352580
2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 80664564

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 104791242) is 2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is COc1cccc(CSc2nc(C)c(CC(=O)O)s2)c1F.
What is the InChIKey of 2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is CTCBFQQTLHPAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S2/c1-8-11(6-12(17)18)21-14(16-8)20-7-9-4-3-5-10(19-2)13(9)15/h3-5H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 327.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 104791242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).