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

C21H20N2O6S — CID 3790826

IUPAC3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)cc1OC
InChIInChI=1S/C21H20N2O6S/c1-25-14-7-5-11(9-16(14)27-3)13-10-30-21(22-13)23-19-12-6-8-15(26-2)18(28-4)17(12)20(24)29-19/h5-10,19H,1-4H3,(H,22,23)
InChIKeyPLJVQWKFBFPDFI-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.13
Rot. Bonds7

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

3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 3790826) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID3790826
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)cc1OC
InChIInChI=1S/C21H20N2O6S/c1-25-14-7-5-11(9-16(14)27-3)13-10-30-21(22-13)23-19-12-6-8-15(26-2)18(28-4)17(12)20(24)29-19/h5-10,19H,1-4H3,(H,22,23)
InChIKeyPLJVQWKFBFPDFI-UHFFFAOYSA-N
XLogP4.13
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one with MolForge

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Related Compounds

3-(4-Biphenyl-4-yl-thiazol-2-ylamino)-6,7-dimethoxy-3H-isobenzofuran-1-one
CID 3792553
6-Bromo-3-[2-(4,5-dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-thiazol-4-yl]-chromen-2-one
CID 3839210
2,3-dimethoxy-N-methyl-N-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 73670361
6,7-Dimethoxy-3-{[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino}-1,3-dihydro-2-benzofuran-1-one
CID 2848828
6,7-dimethoxy-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-2-benzofuran-1(3H)-one
CID 2864614
3-[2-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-thiazol-4-yl]-chromen-2-one
CID 3758198
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 5084061
3-[2-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-thiazol-4-yl]-6-nitro-chromen-2-one
CID 5153971
N-(4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-yl)-3-methoxybenzamide
CID 5159412
6,7-Dimethoxy-3-[4-(3-nitro-phenyl)-thiazol-2-ylamino]-3H-isobenzofuran-1-one
CID 5165950
7,8-Dimethoxy-1-oxo-1h-isothiochromene-3-carboxylic acid (4-phenyl-thiazol-2-yl)-amide
CID 39836186
3-(1,3-benzothiazol-2-ylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 4350120

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 3790826) is 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)cc1OC.
What is the InChIKey of 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is PLJVQWKFBFPDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-25-14-7-5-11(9-16(14)27-3)13-10-30-21(22-13)23-19-12-6-8-15(26-2)18(28-4)17(12)20(24)29-19/h5-10,19H,1-4H3,(H,22,23).
What are the key properties of 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 428.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 3790826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).