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

C12H8N4O2S — CID 79690297

IUPAC4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(-c3ncccn3)n2)c[nH]1
InChIInChI=1S/C12H8N4O2S/c17-12(18)8-4-7(5-15-8)9-6-19-11(16-9)10-13-2-1-3-14-10/h1-6,15H,(H,17,18)
InChIKeyXJHKVSGKZKRTPU-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.29
Rot. Bonds3

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

4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 79690297) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID79690297
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(-c3ncccn3)n2)c[nH]1
InChIInChI=1S/C12H8N4O2S/c17-12(18)8-4-7(5-15-8)9-6-19-11(16-9)10-13-2-1-3-14-10/h1-6,15H,(H,17,18)
InChIKeyXJHKVSGKZKRTPU-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-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic Acid
CID 7131217
Benzoic acid, 4-[[4-(2-pyridinyl)-2-thiazolyl]amino]-
CID 704429
5-Bromo-6-isocyanato-3-methyl-1-[(4-methylphenyl)sulfonyl]-1h-indazole
CID 134147900
Preparation of Ethyl (3-methylpiperidine-1-carbonothioyl)carbamate
CID 142463505
4-[[4-Ethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463534
4-[[4-Methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463642
Preparation of Ethyl 2-(2-methylpiperidin-1-yl)thiazole-4-carboxylate
CID 146501163
Methyl 4-(2-amino-4-thiazolyl)-1H-pyrrole-2-carboxylate
CID 16227950
2-(2-{[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70755706
2-(2-{[2-(1,3-Thiazol-4-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70768554
Preparation of N-(6-iodopyridin-3-yl)-4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamide
CID 142463573
4-[[4-Amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501180

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 79690297) is 4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2csc(-c3ncccn3)n2)c[nH]1.
What is the InChIKey of 4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is XJHKVSGKZKRTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c17-12(18)8-4-7(5-15-8)9-6-19-11(16-9)10-13-2-1-3-14-10/h1-6,15H,(H,17,18).
What are the key properties of 4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
4-(2-pyrimidin-2-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-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79690297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).