3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid

C13H14N2O2S2 — CID 107647029

IUPAC3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid
SMILESCSc1ccccc1Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C13H14N2O2S2/c1-18-11-5-3-2-4-10(11)15-13-14-9(8-19-13)6-7-12(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyVJOIIOGSRIWAEU-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.63
Rot. Bonds6

About 3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 107647029) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID107647029
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid
SMILESCSc1ccccc1Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C13H14N2O2S2/c1-18-11-5-3-2-4-10(11)15-13-14-9(8-19-13)6-7-12(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyVJOIIOGSRIWAEU-UHFFFAOYSA-N
XLogP3.63
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(quinolin-8-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103485917
3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485544
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103487757
3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid
CID 58795533
3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103488405
3-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 106347387
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107638494
ethyl 3-[2-(3-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486036
3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486624
methyl 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 112724634

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid (CID 107647029) is 3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid is CSc1ccccc1Nc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is VJOIIOGSRIWAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-18-11-5-3-2-4-10(11)15-13-14-9(8-19-13)6-7-12(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 294.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 107647029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).