(3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one

C25H15BrFN3O2S — CID 156580116

IUPAC(3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one
SMILESO=C1N=c2ccc(Br)cc2=C/C1=C/c1s/c(=N\c2ccccc2)n(-c2ccc(F)cc2)c1O
InChIInChI=1S/C25H15BrFN3O2S/c26-17-6-11-21-15(13-17)12-16(23(31)29-21)14-22-24(32)30(20-9-7-18(27)8-10-20)25(33-22)28-19-4-2-1-3-5-19/h1-14,32H/b16-14-,28-25-
InChIKeyPUJLMUMTWZTUHK-XGRUMZRWSA-N
MW520.38 g/mol
LogP4.40
Rot. Bonds3

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

(3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one (PubChem CID 156580116) has the molecular formula C25H15BrFN3O2S and a molecular weight of 520.38 g/mol. Its IUPAC name is (3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one.

Molecular Properties

Compound Name(3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one
PubChem CID156580116
Molecular FormulaC25H15BrFN3O2S
Molecular Weight520.38 g/mol
Exact Mass519.01
IUPAC Name(3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one
SMILESO=C1N=c2ccc(Br)cc2=C/C1=C/c1s/c(=N\c2ccccc2)n(-c2ccc(F)cc2)c1O
InChIInChI=1S/C25H15BrFN3O2S/c26-17-6-11-21-15(13-17)12-16(23(31)29-21)14-22-24(32)30(20-9-7-18(27)8-10-20)25(33-22)28-19-4-2-1-3-5-19/h1-14,32H/b16-14-,28-25-
InChIKeyPUJLMUMTWZTUHK-XGRUMZRWSA-N
XLogP4.40
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 54.40
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)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one?
The IUPAC name of (3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one (CID 156580116) is (3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one.
What is the SMILES notation for (3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one?
The canonical SMILES for (3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one is O=C1N=c2ccc(Br)cc2=C/C1=C/c1s/c(=N\c2ccccc2)n(-c2ccc(F)cc2)c1O.
What is the InChIKey of (3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one?
The InChIKey is PUJLMUMTWZTUHK-XGRUMZRWSA-N. The full InChI is InChI=1S/C25H15BrFN3O2S/c26-17-6-11-21-15(13-17)12-16(23(31)29-21)14-22-24(32)30(20-9-7-18(27)8-10-20)25(33-22)28-19-4-2-1-3-5-19/h1-14,32H/b16-14-,28-25-.
What are the key properties of (3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one?
(3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one has a molecular weight of 520.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-bromo-3-[[3-(4-fluorophenyl)-4-hydroxy-2-phenylimino-1,3-thiazol-5-yl]methylidene]quinolin-2-one is sourced from PubChem (CID 156580116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).