6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one

C25H20N2O4S — CID 3792553

IUPAC6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C25H20N2O4S/c1-29-20-13-12-18-21(22(20)30-2)24(28)31-23(18)27-25-26-19(14-32-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,23H,1-2H3,(H,26,27)
InChIKeySFXWYBRACHQPMR-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.78
Rot. Bonds6

About 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one

6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one (PubChem CID 3792553) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
PubChem CID3792553
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C25H20N2O4S/c1-29-20-13-12-18-21(22(20)30-2)24(28)31-23(18)27-25-26-19(14-32-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,23H,1-2H3,(H,26,27)
InChIKeySFXWYBRACHQPMR-UHFFFAOYSA-N
XLogP5.78
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-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 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The IUPAC name of 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one (CID 3792553) is 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1.
What is the InChIKey of 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The InChIKey is SFXWYBRACHQPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-29-20-13-12-18-21(22(20)30-2)24(28)31-23(18)27-25-26-19(14-32-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,23H,1-2H3,(H,26,27).
What are the key properties of 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one has a molecular weight of 444.51 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 3792553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).