4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid

C12H8N4O2S — CID 79692348

IUPAC4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(-c3ccncn3)n2)c[nH]1
InChIInChI=1S/C12H8N4O2S/c17-12(18)9-3-7(4-14-9)10-5-19-11(16-10)8-1-2-13-6-15-8/h1-6,14H,(H,17,18)
InChIKeyTWMMAKPBHYBMAZ-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.29
Rot. Bonds3

About 4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid

4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 79692348) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID79692348
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(-c3ccncn3)n2)c[nH]1
InChIInChI=1S/C12H8N4O2S/c17-12(18)9-3-7(4-14-9)10-5-19-11(16-10)8-1-2-13-6-15-8/h1-6,14H,(H,17,18)
InChIKeyTWMMAKPBHYBMAZ-UHFFFAOYSA-N
XLogP2.29
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 79690297
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 112723241
4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 16780334
4-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 114896294
4-[2-(2-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 107924380
4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79690281
4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79691803
4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 80611927
[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 24512255
4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79689935
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyridine-2-carboxamide
CID 108748434

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 79692348) is 4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2csc(-c3ccncn3)n2)c[nH]1.
What is the InChIKey of 4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is TWMMAKPBHYBMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c17-12(18)9-3-7(4-14-9)10-5-19-11(16-10)8-1-2-13-6-15-8/h1-6,14H,(H,17,18).
What are the key properties of 4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 272.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79692348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).