(4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C21H20N4O4S — CID 19158161

IUPAC(4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4nccs4)c(C)c32)cc1
InChIInChI=1S/C21H20N4O4S/c1-12-17-15(24-25-19(26)13-6-8-14(28-2)9-7-13)4-3-5-16(17)29-18(12)20(27)23-21-22-10-11-30-21/h6-11H,3-5H2,1-2H3,(H,25,26)(H,22,23,27)/b24-15+
InChIKeyOIIQFBHFFUXMQN-BUVRLJJBSA-N
MW424.48 g/mol
LogP3.78
Rot. Bonds5

About (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19158161) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19158161
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name(4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4nccs4)c(C)c32)cc1
InChIInChI=1S/C21H20N4O4S/c1-12-17-15(24-25-19(26)13-6-8-14(28-2)9-7-13)4-3-5-16(17)29-18(12)20(27)23-21-22-10-11-30-21/h6-11H,3-5H2,1-2H3,(H,25,26)(H,22,23,27)/b24-15+
InChIKeyOIIQFBHFFUXMQN-BUVRLJJBSA-N
XLogP3.78
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160511
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157489
(4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-quinolin-8-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158226
(4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158100
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162188
(4E)-N-cyclopentyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158071
(4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158165
(4E)-N-(2,5-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158156
(4E)-N-(2,4-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158088
N-[(E)-[2-[(2,5-dimethoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158261
(4E)-N-(2,5-dimethoxyphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156077
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156097

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19158161) is (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4nccs4)c(C)c32)cc1.
What is the InChIKey of (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is OIIQFBHFFUXMQN-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12-17-15(24-25-19(26)13-6-8-14(28-2)9-7-13)4-3-5-16(17)29-18(12)20(27)23-21-22-10-11-30-21/h6-11H,3-5H2,1-2H3,(H,25,26)(H,22,23,27)/b24-15+.
What are the key properties of (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19158161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).