methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate

C9H7ClN2O2S — CID 136678166

IUPACmethyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc[nH]2)nc1Cl
InChIInChI=1S/C9H7ClN2O2S/c1-14-9(13)6-7(10)12-8(15-6)5-3-2-4-11-5/h2-4,11H,1H3
InChIKeySGRZSOVSFTWNOJ-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.58
Rot. Bonds2

About methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 136678166) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID136678166
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Namemethyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc[nH]2)nc1Cl
InChIInChI=1S/C9H7ClN2O2S/c1-14-9(13)6-7(10)12-8(15-6)5-3-2-4-11-5/h2-4,11H,1H3
InChIKeySGRZSOVSFTWNOJ-UHFFFAOYSA-N
XLogP2.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate (CID 136678166) is methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc[nH]2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is SGRZSOVSFTWNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-14-9(13)6-7(10)12-8(15-6)5-3-2-4-11-5/h2-4,11H,1H3.
What are the key properties of methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 242.69 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 136678166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).