5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one

C20H12F3N3O3S — CID 135634231

IUPAC5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one
SMILESO=C1N=c2ccccc2=C/C1=C/c1sc(=O)[nH]c1Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H12F3N3O3S/c21-20(22,23)29-14-6-3-5-13(10-14)24-17-16(30-19(28)26-17)9-12-8-11-4-1-2-7-15(11)25-18(12)27/h1-10,24H,(H,26,28)/b12-9-
InChIKeyNOJZXBQYHYRRFV-XFXZXTDPSA-N
MW431.40 g/mol
LogP3.10
Rot. Bonds4

About 5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one

5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one (PubChem CID 135634231) has the molecular formula C20H12F3N3O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is 5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one
PubChem CID135634231
Molecular FormulaC20H12F3N3O3S
Molecular Weight431.40 g/mol
Exact Mass431.06
IUPAC Name5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one
SMILESO=C1N=c2ccccc2=C/C1=C/c1sc(=O)[nH]c1Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H12F3N3O3S/c21-20(22,23)29-14-6-3-5-13(10-14)24-17-16(30-19(28)26-17)9-12-8-11-4-1-2-7-15(11)25-18(12)27/h1-10,24H,(H,26,28)/b12-9-
InChIKeyNOJZXBQYHYRRFV-XFXZXTDPSA-N
XLogP3.10
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(2-hydroxyquinolin-3-yl)methylidene]-4-{[4-(trifluoromethoxy)phenyl]amino}-1,3-thiazol-2(5H)-one
CID 135634110
5-[(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one
CID 136899518
5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one
CID 136899527
(Z)-5-((2-oxo-1,2-dihydroquinolin-3-yl)methylene)-4-((4-(trifluoromethoxy)phenyl)amino)thiazol-2(5H)-one
CID 137276848
(Z)-5-((2-oxo-1,2-dihydroquinolin-3-yl)methylene)-4-((3-(trifluoromethoxy)phenyl)amino)thiazol-2(5H)-one
CID 137288027
(5E)-5-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-(3-methoxyphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135504622
5-(1H-Benzoimidazol-2-ylmethylene)-1-(3-methoxy-phenyl)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1417634
5-[(2,5-Dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1322137
(5Z)-5-[(2-hydroxy-7-methoxyquinolin-3-yl)methylidene]-4-[(4-methoxyphenyl)amino]-1,3-thiazol-2(5H)-one
CID 135634164
(5Z)-5-[(2-hydroxyquinolin-3-yl)methylidene]-4-[(3,4,5-trimethoxyphenyl)amino]-1,3-thiazol-2(5H)-one
CID 135634178
(5Z)-5-[(2-hydroxyquinolin-3-yl)methylidene]-4-[(4-methoxyphenyl)amino]-1,3-thiazol-2(5H)-one
CID 135634197
(5Z)-5-[(2-hydroxy-7-methoxyquinolin-3-yl)methylidene]-4-[(3-methoxyphenyl)amino]-1,3-thiazol-2(5H)-one
CID 135634249

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one (CID 135634231) is 5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one is O=C1N=c2ccccc2=C/C1=C/c1sc(=O)[nH]c1Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one?
The InChIKey is NOJZXBQYHYRRFV-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H12F3N3O3S/c21-20(22,23)29-14-6-3-5-13(10-14)24-17-16(30-19(28)26-17)9-12-8-11-4-1-2-7-15(11)25-18(12)27/h1-10,24H,(H,26,28)/b12-9-.
What are the key properties of 5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one?
5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one has a molecular weight of 431.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(2-oxoquinolin-3-ylidene)methyl]-4-[3-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 135634231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).