2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one

C20H19ClF2N2O4S — CID 11655461

IUPAC2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(Nc2ccc(OC(F)F)cc2)=C(c2cccc(Cl)c2)S1(=O)=O
InChIInChI=1S/C20H19ClF2N2O4S/c1-2-3-11-25-19(26)17(24-15-7-9-16(10-8-15)29-20(22)23)18(30(25,27)28)13-5-4-6-14(21)12-13/h4-10,12,20,24H,2-3,11H2,1H3
InChIKeyOFVJRCBLYMWGME-UHFFFAOYSA-N
MW456.90 g/mol
LogP4.69
Rot. Bonds8

About 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one

2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one (PubChem CID 11655461) has the molecular formula C20H19ClF2N2O4S and a molecular weight of 456.90 g/mol. Its IUPAC name is 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one
PubChem CID11655461
Molecular FormulaC20H19ClF2N2O4S
Molecular Weight456.90 g/mol
Exact Mass456.07
IUPAC Name2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(Nc2ccc(OC(F)F)cc2)=C(c2cccc(Cl)c2)S1(=O)=O
InChIInChI=1S/C20H19ClF2N2O4S/c1-2-3-11-25-19(26)17(24-15-7-9-16(10-8-15)29-20(22)23)18(30(25,27)28)13-5-4-6-14(21)12-13/h4-10,12,20,24H,2-3,11H2,1H3
InChIKeyOFVJRCBLYMWGME-UHFFFAOYSA-N
XLogP4.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-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 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one?
The IUPAC name of 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one (CID 11655461) is 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one.
What is the SMILES notation for 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one?
The canonical SMILES for 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one is CCCCN1C(=O)C(Nc2ccc(OC(F)F)cc2)=C(c2cccc(Cl)c2)S1(=O)=O.
What is the InChIKey of 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one?
The InChIKey is OFVJRCBLYMWGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O4S/c1-2-3-11-25-19(26)17(24-15-7-9-16(10-8-15)29-20(22)23)18(30(25,27)28)13-5-4-6-14(21)12-13/h4-10,12,20,24H,2-3,11H2,1H3.
What are the key properties of 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one?
2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one has a molecular weight of 456.90 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one is sourced from PubChem (CID 11655461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).