4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid

C12H13N3O3S2 — CID 114574045

IUPAC4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2cc(=O)[nH]c(C(C)C)n2)sc1C(=O)O
InChIInChI=1S/C12H13N3O3S2/c1-5(2)10-14-7(16)4-8(15-10)19-12-13-6(3)9(20-12)11(17)18/h4-5H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyCZMKCAKPUPAALS-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.51
Rot. Bonds4

About 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 114574045) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID114574045
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2cc(=O)[nH]c(C(C)C)n2)sc1C(=O)O
InChIInChI=1S/C12H13N3O3S2/c1-5(2)10-14-7(16)4-8(15-10)19-12-13-6(3)9(20-12)11(17)18/h4-5H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyCZMKCAKPUPAALS-UHFFFAOYSA-N
XLogP2.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 114574045) is 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(Sc2cc(=O)[nH]c(C(C)C)n2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is CZMKCAKPUPAALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-5(2)10-14-7(16)4-8(15-10)19-12-13-6(3)9(20-12)11(17)18/h4-5H,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114574045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).