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

C19H14F2N2O4S — CID 4146978

IUPAC3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(F)cc2F)cs1
InChIInChI=1S/C19H14F2N2O4S/c1-25-14-6-5-11-15(16(14)26-2)18(24)27-17(11)23-19-22-13(8-28-19)10-4-3-9(20)7-12(10)21/h3-8,17H,1-2H3,(H,22,23)
InChIKeyPDWLXVBMCHJEHL-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.39
Rot. Bonds5

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

3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 4146978) has the molecular formula C19H14F2N2O4S and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID4146978
Molecular FormulaC19H14F2N2O4S
Molecular Weight404.39 g/mol
Exact Mass404.06
IUPAC Name3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(F)cc2F)cs1
InChIInChI=1S/C19H14F2N2O4S/c1-25-14-6-5-11-15(16(14)26-2)18(24)27-17(11)23-19-22-13(8-28-19)10-4-3-9(20)7-12(10)21/h3-8,17H,1-2H3,(H,22,23)
InChIKeyPDWLXVBMCHJEHL-UHFFFAOYSA-N
XLogP4.39
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 4146978) is 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(F)cc2F)cs1.
What is the InChIKey of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is PDWLXVBMCHJEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O4S/c1-25-14-6-5-11-15(16(14)26-2)18(24)27-17(11)23-19-22-13(8-28-19)10-4-3-9(20)7-12(10)21/h3-8,17H,1-2H3,(H,22,23).
What are the key properties of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 404.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 4146978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).