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

C19H15BrN2O4S — CID 3720727

IUPAC3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H15BrN2O4S/c1-24-14-8-7-12-15(16(14)25-2)18(23)26-17(12)22-19-21-13(9-27-19)10-3-5-11(20)6-4-10/h3-9,17H,1-2H3,(H,21,22)
InChIKeyLUXQYJBKOJLKOU-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.87
Rot. Bonds5

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

3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 3720727) has the molecular formula C19H15BrN2O4S and a molecular weight of 447.31 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID3720727
Molecular FormulaC19H15BrN2O4S
Molecular Weight447.31 g/mol
Exact Mass445.99
IUPAC Name3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H15BrN2O4S/c1-24-14-8-7-12-15(16(14)25-2)18(23)26-17(12)22-19-21-13(9-27-19)10-3-5-11(20)6-4-10/h3-9,17H,1-2H3,(H,21,22)
InChIKeyLUXQYJBKOJLKOU-UHFFFAOYSA-N
XLogP4.87
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 3720727) is 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is LUXQYJBKOJLKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4S/c1-24-14-8-7-12-15(16(14)25-2)18(23)26-17(12)22-19-21-13(9-27-19)10-3-5-11(20)6-4-10/h3-9,17H,1-2H3,(H,21,22).
What are the key properties of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 447.31 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 3720727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).