7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one

C18H19N3O2S — CID 123296157

IUPAC7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
SMILESCc1csc(-c2cc3ccc(N4CCNC(C)C4)cc3oc2=O)n1
InChIInChI=1S/C18H19N3O2S/c1-11-9-21(6-5-19-11)14-4-3-13-7-15(17-20-12(2)10-24-17)18(22)23-16(13)8-14/h3-4,7-8,10-11,19H,5-6,9H2,1-2H3
InChIKeyFUEDMEPMIYMTAX-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.02
Rot. Bonds2

About 7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one

7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one (PubChem CID 123296157) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
PubChem CID123296157
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
SMILESCc1csc(-c2cc3ccc(N4CCNC(C)C4)cc3oc2=O)n1
InChIInChI=1S/C18H19N3O2S/c1-11-9-21(6-5-19-11)14-4-3-13-7-15(17-20-12(2)10-24-17)18(22)23-16(13)8-14/h3-4,7-8,10-11,19H,5-6,9H2,1-2H3
InChIKeyFUEDMEPMIYMTAX-UHFFFAOYSA-N
XLogP3.02
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one?
The IUPAC name of 7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one (CID 123296157) is 7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one.
What is the SMILES notation for 7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one?
The canonical SMILES for 7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one is Cc1csc(-c2cc3ccc(N4CCNC(C)C4)cc3oc2=O)n1.
What is the InChIKey of 7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one?
The InChIKey is FUEDMEPMIYMTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11-9-21(6-5-19-11)14-4-3-13-7-15(17-20-12(2)10-24-17)18(22)23-16(13)8-14/h3-4,7-8,10-11,19H,5-6,9H2,1-2H3.
What are the key properties of 7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one?
7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one has a molecular weight of 341.44 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one is sourced from PubChem (CID 123296157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).