3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one

C16H13N3O3S — CID 136848705

IUPAC3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one
SMILES[H]/N=c1\sc(C=C2C=c3ccc(C)cc3=NC2=O)c(O)n1C(C)=O
InChIInChI=1S/C16H13N3O3S/c1-8-3-4-10-6-11(14(21)18-12(10)5-8)7-13-15(22)19(9(2)20)16(17)23-13/h3-7,17,22H,1-2H3/b11-7?,17-16-
InChIKeyUIHPNADMIHGNHM-DMDSHNSBSA-N
MW327.37 g/mol
LogP0.73
Rot. Bonds1

About 3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one

3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one (PubChem CID 136848705) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one
PubChem CID136848705
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one
SMILES[H]/N=c1\sc(C=C2C=c3ccc(C)cc3=NC2=O)c(O)n1C(C)=O
InChIInChI=1S/C16H13N3O3S/c1-8-3-4-10-6-11(14(21)18-12(10)5-8)7-13-15(22)19(9(2)20)16(17)23-13/h3-7,17,22H,1-2H3/b11-7?,17-16-
InChIKeyUIHPNADMIHGNHM-DMDSHNSBSA-N
XLogP0.73
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one?
The IUPAC name of 3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one (CID 136848705) is 3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one.
What is the SMILES notation for 3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one?
The canonical SMILES for 3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one is [H]/N=c1\sc(C=C2C=c3ccc(C)cc3=NC2=O)c(O)n1C(C)=O.
What is the InChIKey of 3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one?
The InChIKey is UIHPNADMIHGNHM-DMDSHNSBSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-8-3-4-10-6-11(14(21)18-12(10)5-8)7-13-15(22)19(9(2)20)16(17)23-13/h3-7,17,22H,1-2H3/b11-7?,17-16-.
What are the key properties of 3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one?
3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one has a molecular weight of 327.37 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one is sourced from PubChem (CID 136848705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).