2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

C12H13N3O2S2 — CID 114474931

IUPAC2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1ncc(Sc2nc(C)c(CC(=O)O)s2)nc1C
InChIInChI=1S/C12H13N3O2S2/c1-6-7(2)14-10(5-13-6)19-12-15-8(3)9(18-12)4-11(16)17/h5H,4H2,1-3H3,(H,16,17)
InChIKeyGIJUMQNOOAOGJE-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.64
Rot. Bonds4

About 2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 114474931) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID114474931
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1ncc(Sc2nc(C)c(CC(=O)O)s2)nc1C
InChIInChI=1S/C12H13N3O2S2/c1-6-7(2)14-10(5-13-6)19-12-15-8(3)9(18-12)4-11(16)17/h5H,4H2,1-3H3,(H,16,17)
InChIKeyGIJUMQNOOAOGJE-UHFFFAOYSA-N
XLogP2.64
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 65272223
2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64588953
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29269387
2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 62939638
2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 28600842
2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 66355067
2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 65272168
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
2-[2-(2-cyano-5-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 62307571
2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 81273093
2-[2-(3-imidazol-1-ylpropylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 61494530

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 114474931) is 2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1ncc(Sc2nc(C)c(CC(=O)O)s2)nc1C.
What is the InChIKey of 2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is GIJUMQNOOAOGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-6-7(2)14-10(5-13-6)19-12-15-8(3)9(18-12)4-11(16)17/h5H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 295.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 114474931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).