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

C10H13ClN2O2S — CID 61224291

IUPACmethyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCC(C)C2)nc1Cl
InChIInChI=1S/C10H13ClN2O2S/c1-6-3-4-13(5-6)10-12-8(11)7(16-10)9(14)15-2/h6H,3-5H2,1-2H3
InChIKeyRHAQSSWXZVKOCB-UHFFFAOYSA-N
MW260.75 g/mol
LogP2.43
Rot. Bonds2

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

methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 61224291) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID61224291
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Namemethyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCC(C)C2)nc1Cl
InChIInChI=1S/C10H13ClN2O2S/c1-6-3-4-13(5-6)10-12-8(11)7(16-10)9(14)15-2/h6H,3-5H2,1-2H3
InChIKeyRHAQSSWXZVKOCB-UHFFFAOYSA-N
XLogP2.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 113234215
methyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 78916486
methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate
CID 79096303
methyl 4-chloro-2-(2,4-dimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 103894525
methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate
CID 65281664
methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 63615066
methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 133453113
methyl 4-chloro-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 133446205
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697125
methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate
CID 63769140
methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51118404
4-chloro-2-[3-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 106587519

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate (CID 61224291) is methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCC(C)C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is RHAQSSWXZVKOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-6-3-4-13(5-6)10-12-8(11)7(16-10)9(14)15-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 260.75 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 61224291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).