5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one

C13H13ClN4O2S — CID 88644344

IUPAC5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESCN1CCN(C(=C=O)n2c(=O)sc3nc(Cl)ccc32)CC1
InChIInChI=1S/C13H13ClN4O2S/c1-16-4-6-17(7-5-16)11(8-19)18-9-2-3-10(14)15-12(9)21-13(18)20/h2-3H,4-7H2,1H3
InChIKeyXANQEIPWNMTQTN-UHFFFAOYSA-N
MW324.79 g/mol
LogP0.99
Rot. Bonds2

About 5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one

5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (PubChem CID 88644344) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
PubChem CID88644344
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESCN1CCN(C(=C=O)n2c(=O)sc3nc(Cl)ccc32)CC1
InChIInChI=1S/C13H13ClN4O2S/c1-16-4-6-17(7-5-16)11(8-19)18-9-2-3-10(14)15-12(9)21-13(18)20/h2-3H,4-7H2,1H3
InChIKeyXANQEIPWNMTQTN-UHFFFAOYSA-N
XLogP0.99
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The IUPAC name of 5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (CID 88644344) is 5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.
What is the SMILES notation for 5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is CN1CCN(C(=C=O)n2c(=O)sc3nc(Cl)ccc32)CC1.
What is the InChIKey of 5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The InChIKey is XANQEIPWNMTQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-16-4-6-17(7-5-16)11(8-19)18-9-2-3-10(14)15-12(9)21-13(18)20/h2-3H,4-7H2,1H3.
What are the key properties of 5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one has a molecular weight of 324.79 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-(4-methylpiperazin-1-yl)-2-oxoethenyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 88644344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).