2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

C13H10N2O2S2 — CID 28600842

IUPAC2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2ccccc2C#N)sc1CC(=O)O
InChIInChI=1S/C13H10N2O2S2/c1-8-11(6-12(16)17)19-13(15-8)18-10-5-3-2-4-9(10)7-14/h2-5H,6H2,1H3,(H,16,17)
InChIKeyGHLMAXMRPKBRQR-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.10
Rot. Bonds4

About 2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 28600842) has the molecular formula C13H10N2O2S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID28600842
Molecular FormulaC13H10N2O2S2
Molecular Weight290.37 g/mol
Exact Mass290.02
IUPAC Name2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2ccccc2C#N)sc1CC(=O)O
InChIInChI=1S/C13H10N2O2S2/c1-8-11(6-12(16)17)19-13(15-8)18-10-5-3-2-4-9(10)7-14/h2-5H,6H2,1H3,(H,16,17)
InChIKeyGHLMAXMRPKBRQR-UHFFFAOYSA-N
XLogP3.10
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 28600842) is 2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(Sc2ccccc2C#N)sc1CC(=O)O.
What is the InChIKey of 2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is GHLMAXMRPKBRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S2/c1-8-11(6-12(16)17)19-13(15-8)18-10-5-3-2-4-9(10)7-14/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 290.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 28600842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).