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

C21H20N4O4S — CID 19160511

IUPAC(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4nccs4)c(C)c32)c1
InChIInChI=1S/C21H20N4O4S/c1-12-17-15(24-25-19(26)13-5-3-6-14(11-13)28-2)7-4-8-16(17)29-18(12)20(27)23-21-22-9-10-30-21/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,25,26)(H,22,23,27)/b24-15+
InChIKeyLFWCBXRKKYFCQT-BUVRLJJBSA-N
MW424.48 g/mol
LogP3.78
Rot. Bonds5

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

(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160511) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is (4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160511
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4nccs4)c(C)c32)c1
InChIInChI=1S/C21H20N4O4S/c1-12-17-15(24-25-19(26)13-5-3-6-14(11-13)28-2)7-4-8-16(17)29-18(12)20(27)23-21-22-9-10-30-21/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,25,26)(H,22,23,27)/b24-15+
InChIKeyLFWCBXRKKYFCQT-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-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158161
(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-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160573
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160568
(4E)-N-(2-ethylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160464
(4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160473
(4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161303
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-nitrophenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160520
(4E)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156097
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162188
(2-methylquinolin-8-yl) (4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160559

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160511) is (4E)-4-[(3-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-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4nccs4)c(C)c32)c1.
What is the InChIKey of (4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is LFWCBXRKKYFCQT-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12-17-15(24-25-19(26)13-5-3-6-14(11-13)28-2)7-4-8-16(17)29-18(12)20(27)23-21-22-9-10-30-21/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,25,26)(H,22,23,27)/b24-15+.
What are the key properties of (4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(3-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-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).