3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one

C17H17N3O2S — CID 71622539

IUPAC3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESCc1csc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)n1
InChIInChI=1S/C17H17N3O2S/c1-11-10-23-16(19-11)14-8-12-2-3-13(9-15(12)22-17(14)21)20-6-4-18-5-7-20/h2-3,8-10,18H,4-7H2,1H3
InChIKeyHFZKTRBUMNZFAO-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.63
Rot. Bonds2

About 3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one

3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one (PubChem CID 71622539) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one
PubChem CID71622539
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESCc1csc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)n1
InChIInChI=1S/C17H17N3O2S/c1-11-10-23-16(19-11)14-8-12-2-3-13(9-15(12)22-17(14)21)20-6-4-18-5-7-20/h2-3,8-10,18H,4-7H2,1H3
InChIKeyHFZKTRBUMNZFAO-UHFFFAOYSA-N
XLogP2.63
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.63
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 3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The IUPAC name of 3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one (CID 71622539) is 3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The canonical SMILES for 3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one is Cc1csc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)n1.
What is the InChIKey of 3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The InChIKey is HFZKTRBUMNZFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11-10-23-16(19-11)14-8-12-2-3-13(9-15(12)22-17(14)21)20-6-4-18-5-7-20/h2-3,8-10,18H,4-7H2,1H3.
What are the key properties of 3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one?
3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 327.41 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 71622539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).