(3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one

C26H18FN3O2S — CID 156580144

IUPAC(3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one
SMILESO=C1N=c2ccc(F)cc2=C/C1=C/c1s/c(=N\c2ccccc2)n(Cc2ccccc2)c1O
InChIInChI=1S/C26H18FN3O2S/c27-20-11-12-22-18(14-20)13-19(24(31)29-22)15-23-25(32)30(16-17-7-3-1-4-8-17)26(33-23)28-21-9-5-2-6-10-21/h1-15,32H,16H2/b19-15-,28-26-
InChIKeyZRSZTIJYTZGDEH-VKFYKASXSA-N
MW455.51 g/mol
LogP3.70
Rot. Bonds4

About (3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one

(3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one (PubChem CID 156580144) has the molecular formula C26H18FN3O2S and a molecular weight of 455.51 g/mol. Its IUPAC name is (3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one
PubChem CID156580144
Molecular FormulaC26H18FN3O2S
Molecular Weight455.51 g/mol
Exact Mass455.11
IUPAC Name(3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one
SMILESO=C1N=c2ccc(F)cc2=C/C1=C/c1s/c(=N\c2ccccc2)n(Cc2ccccc2)c1O
InChIInChI=1S/C26H18FN3O2S/c27-20-11-12-22-18(14-20)13-19(24(31)29-22)15-23-25(32)30(16-17-7-3-1-4-8-17)26(33-23)28-21-9-5-2-6-10-21/h1-15,32H,16H2/b19-15-,28-26-
InChIKeyZRSZTIJYTZGDEH-VKFYKASXSA-N
XLogP3.70
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one?
The IUPAC name of (3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one (CID 156580144) is (3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one.
What is the SMILES notation for (3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one?
The canonical SMILES for (3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one is O=C1N=c2ccc(F)cc2=C/C1=C/c1s/c(=N\c2ccccc2)n(Cc2ccccc2)c1O.
What is the InChIKey of (3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one?
The InChIKey is ZRSZTIJYTZGDEH-VKFYKASXSA-N. The full InChI is InChI=1S/C26H18FN3O2S/c27-20-11-12-22-18(14-20)13-19(24(31)29-22)15-23-25(32)30(16-17-7-3-1-4-8-17)26(33-23)28-21-9-5-2-6-10-21/h1-15,32H,16H2/b19-15-,28-26-.
What are the key properties of (3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one?
(3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one has a molecular weight of 455.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-benzyl-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl)methylidene]-6-fluoroquinolin-2-one is sourced from PubChem (CID 156580144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).