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

C20H12F3N3O3S — CID 136899527

IUPAC5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one
SMILESO=C1N=c2ccccc2=CC1=Cc1sc(=O)[nH]c1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H12F3N3O3S/c21-20(22,23)29-14-7-5-13(6-8-14)24-17-16(30-19(28)26-17)10-12-9-11-3-1-2-4-15(11)25-18(12)27/h1-10,24H,(H,26,28)
InChIKeyOCLSUJWGSKNGBV-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.10
Rot. Bonds4

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

5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one (PubChem CID 136899527) has the molecular formula C20H12F3N3O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is 5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one
PubChem CID136899527
Molecular FormulaC20H12F3N3O3S
Molecular Weight431.40 g/mol
Exact Mass431.06
IUPAC Name5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one
SMILESO=C1N=c2ccccc2=CC1=Cc1sc(=O)[nH]c1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H12F3N3O3S/c21-20(22,23)29-14-7-5-13(6-8-14)24-17-16(30-19(28)26-17)10-12-9-11-3-1-2-4-15(11)25-18(12)27/h1-10,24H,(H,26,28)
InChIKeyOCLSUJWGSKNGBV-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one (CID 136899527) is 5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one is O=C1N=c2ccccc2=CC1=Cc1sc(=O)[nH]c1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one?
The InChIKey is OCLSUJWGSKNGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O3S/c21-20(22,23)29-14-7-5-13(6-8-14)24-17-16(30-19(28)26-17)10-12-9-11-3-1-2-4-15(11)25-18(12)27/h1-10,24H,(H,26,28).
What are the key properties of 5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one?
5-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(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-[(2-oxoquinolin-3-ylidene)methyl]-4-[4-(trifluoromethoxy)anilino]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 136899527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).