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

C20H18N2O5S — CID 3597408

IUPAC6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
SMILESCOc1cccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)c1
InChIInChI=1S/C20H18N2O5S/c1-24-12-6-4-5-11(9-12)14-10-28-20(21-14)22-18-13-7-8-15(25-2)17(26-3)16(13)19(23)27-18/h4-10,18H,1-3H3,(H,21,22)
InChIKeySMUXNAJAEFKYMY-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.12
Rot. Bonds6

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

6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one (PubChem CID 3597408) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
PubChem CID3597408
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
SMILESCOc1cccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)c1
InChIInChI=1S/C20H18N2O5S/c1-24-12-6-4-5-11(9-12)14-10-28-20(21-14)22-18-13-7-8-15(25-2)17(26-3)16(13)19(23)27-18/h4-10,18H,1-3H3,(H,21,22)
InChIKeySMUXNAJAEFKYMY-UHFFFAOYSA-N
XLogP4.12
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The IUPAC name of 6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one (CID 3597408) is 6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one is COc1cccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)c1.
What is the InChIKey of 6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The InChIKey is SMUXNAJAEFKYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-24-12-6-4-5-11(9-12)14-10-28-20(21-14)22-18-13-7-8-15(25-2)17(26-3)16(13)19(23)27-18/h4-10,18H,1-3H3,(H,21,22).
What are the key properties of 6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one has a molecular weight of 398.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 3597408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).