5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide

C34H25F2N3O4S — CID 123171660

IUPAC5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C(O)C(C)=C=O)c(-c3ccc(F)c(-c4nc5ccccc5s4)c3)cc12
InChIInChI=1S/C34H25F2N3O4S/c1-18(17-40)34(42)39(3)27-16-28-24(30(32(41)37-2)31(43-28)19-8-11-21(35)12-9-19)15-22(27)20-10-13-25(36)23(14-20)33-38-26-6-4-5-7-29(26)44-33/h4-16,34,42H,1-3H3,(H,37,41)
InChIKeyKYDTVQJRZCARGC-UHFFFAOYSA-N
MW609.65 g/mol
LogP7.21
Rot. Bonds7

About 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide

5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 123171660) has the molecular formula C34H25F2N3O4S and a molecular weight of 609.65 g/mol. Its IUPAC name is 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID123171660
Molecular FormulaC34H25F2N3O4S
Molecular Weight609.65 g/mol
Exact Mass609.15
IUPAC Name5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C(O)C(C)=C=O)c(-c3ccc(F)c(-c4nc5ccccc5s4)c3)cc12
InChIInChI=1S/C34H25F2N3O4S/c1-18(17-40)34(42)39(3)27-16-28-24(30(32(41)37-2)31(43-28)19-8-11-21(35)12-9-19)15-22(27)20-10-13-25(36)23(14-20)33-38-26-6-4-5-7-29(26)44-33/h4-16,34,42H,1-3H3,(H,37,41)
InChIKeyKYDTVQJRZCARGC-UHFFFAOYSA-N
XLogP7.21
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide 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-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide (CID 123171660) is 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C(O)C(C)=C=O)c(-c3ccc(F)c(-c4nc5ccccc5s4)c3)cc12.
What is the InChIKey of 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is KYDTVQJRZCARGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F2N3O4S/c1-18(17-40)34(42)39(3)27-16-28-24(30(32(41)37-2)31(43-28)19-8-11-21(35)12-9-19)15-22(27)20-10-13-25(36)23(14-20)33-38-26-6-4-5-7-29(26)44-33/h4-16,34,42H,1-3H3,(H,37,41).
What are the key properties of 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide?
5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 609.65 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-(4-fluorophenyl)-6-[(1-hydroxy-2-methyl-3-oxoprop-2-enyl)-methylamino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123171660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).