(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide

C25H24N4O2S — CID 18835280

IUPAC(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2
InChIInChI=1S/C25H24N4O2S/c1-15-21-18(29-28-16-9-5-4-6-10-16)13-25(2,3)14-19(21)31-22(15)23(30)27-24-26-17-11-7-8-12-20(17)32-24/h4-12,28H,13-14H2,1-3H3,(H,26,27,30)/b29-18-
InChIKeyAOZVVDJZBKLVRH-MIXAMLLLSA-N
MW444.56 g/mol
LogP6.24
Rot. Bonds4

About (4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide

(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835280) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is (4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835280
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2
InChIInChI=1S/C25H24N4O2S/c1-15-21-18(29-28-16-9-5-4-6-10-16)13-25(2,3)14-19(21)31-22(15)23(30)27-24-26-17-11-7-8-12-20(17)32-24/h4-12,28H,13-14H2,1-3H3,(H,26,27,30)/b29-18-
InChIKeyAOZVVDJZBKLVRH-MIXAMLLLSA-N
XLogP6.24
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 56.24
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

(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306
(4Z)-N-(2,4-dimethylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835221
(4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835300
(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835245
(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835226
(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)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159660
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835547
(4E)-N-(1,3-benzothiazol-2-yl)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157478
N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832179
(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835795

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835280) is (4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2nc3ccccc3s2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2.
What is the InChIKey of (4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is AOZVVDJZBKLVRH-MIXAMLLLSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-15-21-18(29-28-16-9-5-4-6-10-16)13-25(2,3)14-19(21)31-22(15)23(30)27-24-26-17-11-7-8-12-20(17)32-24/h4-12,28H,13-14H2,1-3H3,(H,26,27,30)/b29-18-.
What are the key properties of (4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).