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

C12H13N3O3S2 — CID 62939638

IUPAC2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCCn1ccnc(Sc2nc(C)c(CC(=O)O)s2)c1=O
InChIInChI=1S/C12H13N3O3S2/c1-3-15-5-4-13-10(11(15)18)20-12-14-7(2)8(19-12)6-9(16)17/h4-5H,3,6H2,1-2H3,(H,16,17)
InChIKeyRBUGGTODKGKGQR-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.81
Rot. Bonds5

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

2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 62939638) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID62939638
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCCn1ccnc(Sc2nc(C)c(CC(=O)O)s2)c1=O
InChIInChI=1S/C12H13N3O3S2/c1-3-15-5-4-13-10(11(15)18)20-12-14-7(2)8(19-12)6-9(16)17/h4-5H,3,6H2,1-2H3,(H,16,17)
InChIKeyRBUGGTODKGKGQR-UHFFFAOYSA-N
XLogP1.81
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 62939638) is 2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is CCn1ccnc(Sc2nc(C)c(CC(=O)O)s2)c1=O.
What is the InChIKey of 2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is RBUGGTODKGKGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-3-15-5-4-13-10(11(15)18)20-12-14-7(2)8(19-12)6-9(16)17/h4-5H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 311.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 62939638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).