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

C9H10ClN3O3S — CID 47256168

IUPACmethyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCNC(=O)C2)nc1Cl
InChIInChI=1S/C9H10ClN3O3S/c1-16-8(15)6-7(10)12-9(17-6)13-3-2-11-5(14)4-13/h2-4H2,1H3,(H,11,14)
InChIKeyKUKPWXGVKXKZSI-UHFFFAOYSA-N
MW275.72 g/mol
LogP0.52
Rot. Bonds2

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

methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 47256168) has the molecular formula C9H10ClN3O3S and a molecular weight of 275.72 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID47256168
Molecular FormulaC9H10ClN3O3S
Molecular Weight275.72 g/mol
Exact Mass275.01
IUPAC Namemethyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCNC(=O)C2)nc1Cl
InChIInChI=1S/C9H10ClN3O3S/c1-16-8(15)6-7(10)12-9(17-6)13-3-2-11-5(14)4-13/h2-4H2,1H3,(H,11,14)
InChIKeyKUKPWXGVKXKZSI-UHFFFAOYSA-N
XLogP0.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate (CID 47256168) is methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCNC(=O)C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is KUKPWXGVKXKZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O3S/c1-16-8(15)6-7(10)12-9(17-6)13-3-2-11-5(14)4-13/h2-4H2,1H3,(H,11,14).
What are the key properties of methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 275.72 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47256168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).