methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate

C9H8N2O2S — CID 136984627

IUPACmethyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc[nH]2)n1
InChIInChI=1S/C9H8N2O2S/c1-13-9(12)7-5-14-8(11-7)6-3-2-4-10-6/h2-5,10H,1H3
InChIKeyHQKCLHJSWLKMFS-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.92
Rot. Bonds2

About methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate

methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 136984627) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID136984627
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Namemethyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc[nH]2)n1
InChIInChI=1S/C9H8N2O2S/c1-13-9(12)7-5-14-8(11-7)6-3-2-4-10-6/h2-5,10H,1H3
InChIKeyHQKCLHJSWLKMFS-UHFFFAOYSA-N
XLogP1.92
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]ethanone
CID 136984683
methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate
CID 136988902
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199
methyl 2-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 113306366
methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 169498575
methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498453
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-(6-chloropyridazin-3-yl)-1,3-thiazole-4-carboxylate
CID 169498441
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
CID 84770279
3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 136988948
methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 103372618

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate (CID 136984627) is methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2ccc[nH]2)n1.
What is the InChIKey of methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is HQKCLHJSWLKMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-13-9(12)7-5-14-8(11-7)6-3-2-4-10-6/h2-5,10H,1H3.
What are the key properties of methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate?
methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 208.24 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 136984627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).