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

C24H22N4O4S2 — CID 19159660

IUPAC(4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCc3oc(C(=O)Nc4nc5ccccc5s4)c(C)c32)cc1
InChIInChI=1S/C24H22N4O4S2/c1-14-10-12-16(13-11-14)34(30,31)28-27-18-7-5-8-19-21(18)15(2)22(32-19)23(29)26-24-25-17-6-3-4-9-20(17)33-24/h3-4,6,9-13,28H,5,7-8H2,1-2H3,(H,25,26,29)/b27-18+
InChIKeyAKVGIRQMXGCZBN-OVVQPSECSA-N
MW494.60 g/mol
LogP4.78
Rot. Bonds5

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

(4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159660) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is (4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19159660
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name(4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCc3oc(C(=O)Nc4nc5ccccc5s4)c(C)c32)cc1
InChIInChI=1S/C24H22N4O4S2/c1-14-10-12-16(13-11-14)34(30,31)28-27-18-7-5-8-19-21(18)15(2)22(32-19)23(29)26-24-25-17-6-3-4-9-20(17)33-24/h3-4,6,9-13,28H,5,7-8H2,1-2H3,(H,25,26,29)/b27-18+
InChIKeyAKVGIRQMXGCZBN-OVVQPSECSA-N
XLogP4.78
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.78
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)-N-(1,3-benzothiazol-2-yl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155798
(4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157478
methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159689
(4E)-N,N,3-trimethyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159644
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159514
(4E)-4-(benzenesulfonylhydrazinylidene)-N-cyclopentyl-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159413
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzenesulfonamide
CID 19159478
(4E)-N-(2-bromo-4-methylphenyl)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163082
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162957
(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835280
4-methyl-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzenesulfonamide
CID 19159588
N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832179

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159660) is (4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(S(=O)(=O)N/N=C2\CCCc3oc(C(=O)Nc4nc5ccccc5s4)c(C)c32)cc1.
What is the InChIKey of (4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is AKVGIRQMXGCZBN-OVVQPSECSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-14-10-12-16(13-11-14)34(30,31)28-27-18-7-5-8-19-21(18)15(2)22(32-19)23(29)26-24-25-17-6-3-4-9-20(17)33-24/h3-4,6,9-13,28H,5,7-8H2,1-2H3,(H,25,26,29)/b27-18+.
What are the key properties of (4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).