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

C19H15N3O6S — CID 3790687

IUPAC6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C19H15N3O6S/c1-26-14-8-7-12-15(16(14)27-2)18(23)28-17(12)21-19-20-13(9-29-19)10-3-5-11(6-4-10)22(24)25/h3-9,17H,1-2H3,(H,20,21)
InChIKeyTVANVSVBTIVQQH-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.02
Rot. Bonds6

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

6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one (PubChem CID 3790687) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
PubChem CID3790687
Molecular FormulaC19H15N3O6S
Molecular Weight413.41 g/mol
Exact Mass413.07
IUPAC Name6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C19H15N3O6S/c1-26-14-8-7-12-15(16(14)27-2)18(23)28-17(12)21-19-20-13(9-29-19)10-3-5-11(6-4-10)22(24)25/h3-9,17H,1-2H3,(H,20,21)
InChIKeyTVANVSVBTIVQQH-UHFFFAOYSA-N
XLogP4.02
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The IUPAC name of 6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one (CID 3790687) is 6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The InChIKey is TVANVSVBTIVQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S/c1-26-14-8-7-12-15(16(14)27-2)18(23)28-17(12)21-19-20-13(9-29-19)10-3-5-11(6-4-10)22(24)25/h3-9,17H,1-2H3,(H,20,21).
What are the key properties of 6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one has a molecular weight of 413.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 3790687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).