6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one

C12H12ClN5O3S — CID 21278874

IUPAC6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESO=NN1CCN(C(=O)Cn2c(=O)sc3ncc(Cl)cc32)CC1
InChIInChI=1S/C12H12ClN5O3S/c13-8-5-9-11(14-6-8)22-12(20)18(9)7-10(19)16-1-3-17(15-21)4-2-16/h5-6H,1-4,7H2
InChIKeyJQNQHJCDBPGYDV-UHFFFAOYSA-N
MW341.78 g/mol
LogP0.94
Rot. Bonds3

About 6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one

6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (PubChem CID 21278874) has the molecular formula C12H12ClN5O3S and a molecular weight of 341.78 g/mol. Its IUPAC name is 6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
PubChem CID21278874
Molecular FormulaC12H12ClN5O3S
Molecular Weight341.78 g/mol
Exact Mass341.03
IUPAC Name6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESO=NN1CCN(C(=O)Cn2c(=O)sc3ncc(Cl)cc32)CC1
InChIInChI=1S/C12H12ClN5O3S/c13-8-5-9-11(14-6-8)22-12(20)18(9)7-10(19)16-1-3-17(15-21)4-2-16/h5-6H,1-4,7H2
InChIKeyJQNQHJCDBPGYDV-UHFFFAOYSA-N
XLogP0.94
TPSA87.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The IUPAC name of 6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (CID 21278874) is 6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.
What is the SMILES notation for 6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is O=NN1CCN(C(=O)Cn2c(=O)sc3ncc(Cl)cc32)CC1.
What is the InChIKey of 6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The InChIKey is JQNQHJCDBPGYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3S/c13-8-5-9-11(14-6-8)22-12(20)18(9)7-10(19)16-1-3-17(15-21)4-2-16/h5-6H,1-4,7H2.
What are the key properties of 6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one has a molecular weight of 341.78 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 21278874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).