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

C24H19ClN4O3S — CID 19157478

IUPAC(4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2
InChIInChI=1S/C24H19ClN4O3S/c1-13-20-17(28-29-22(30)14-6-4-7-15(25)12-14)9-5-10-18(20)32-21(13)23(31)27-24-26-16-8-2-3-11-19(16)33-24/h2-4,6-8,11-12H,5,9-10H2,1H3,(H,29,30)(H,26,27,31)/b28-17+
InChIKeyWTONAYCGQNGOPW-OGLMXYFKSA-N
MW478.96 g/mol
LogP5.57
Rot. Bonds4

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

(4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157478) has the molecular formula C24H19ClN4O3S and a molecular weight of 478.96 g/mol. Its IUPAC name is (4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19157478
Molecular FormulaC24H19ClN4O3S
Molecular Weight478.96 g/mol
Exact Mass478.09
IUPAC Name(4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2
InChIInChI=1S/C24H19ClN4O3S/c1-13-20-17(28-29-22(30)14-6-4-7-15(25)12-14)9-5-10-18(20)32-21(13)23(31)27-24-26-16-8-2-3-11-19(16)33-24/h2-4,6-8,11-12H,5,9-10H2,1H3,(H,29,30)(H,26,27,31)/b28-17+
InChIKeyWTONAYCGQNGOPW-OGLMXYFKSA-N
XLogP5.57
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-N-(1,3-benzothiazol-2-yl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155798
(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-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157529
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157552
(4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159660
3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157523
3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157513
3-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157526
ethyl 2-[[(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157544
(4E)-4-(benzoylhydrazinylidene)-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155102
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157184
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161214

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157478) is (4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2nc3ccccc3s2)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2.
What is the InChIKey of (4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is WTONAYCGQNGOPW-OGLMXYFKSA-N. The full InChI is InChI=1S/C24H19ClN4O3S/c1-13-20-17(28-29-22(30)14-6-4-7-15(25)12-14)9-5-10-18(20)32-21(13)23(31)27-24-26-16-8-2-3-11-19(16)33-24/h2-4,6-8,11-12H,5,9-10H2,1H3,(H,29,30)(H,26,27,31)/b28-17+.
What are the key properties of (4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 478.96 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).