ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate

C19H18N6O2S — CID 172940172

IUPACethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate
SMILESC=CO/C(=N\N)c1nn(-c2ccccc2)c2c1CCc1nc(NC(C)=O)sc1-2
InChIInChI=1S/C19H18N6O2S/c1-3-27-18(23-20)15-13-9-10-14-17(28-19(22-14)21-11(2)26)16(13)25(24-15)12-7-5-4-6-8-12/h3-8H,1,9-10,20H2,2H3,(H,21,22,26)/b23-18-
InChIKeyVHOIAJDTHHMWIJ-NKFKGCMQSA-N
MW394.46 g/mol
LogP2.83
Rot. Bonds4

About ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate

ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate (PubChem CID 172940172) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate.

Molecular Properties

Compound Nameethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate
PubChem CID172940172
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Nameethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate
SMILESC=CO/C(=N\N)c1nn(-c2ccccc2)c2c1CCc1nc(NC(C)=O)sc1-2
InChIInChI=1S/C19H18N6O2S/c1-3-27-18(23-20)15-13-9-10-14-17(28-19(22-14)21-11(2)26)16(13)25(24-15)12-7-5-4-6-8-12/h3-8H,1,9-10,20H2,2H3,(H,21,22,26)/b23-18-
InChIKeyVHOIAJDTHHMWIJ-NKFKGCMQSA-N
XLogP2.83
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate
CID 59006559
N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58639706
benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate
CID 59255762
N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265516
2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide
CID 59255972
N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 143211801
N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 87503105
N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59703232
12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide
CID 58256643
N-[1-(2-methyl-1,3-dihydroisoindol-5-yl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59703241
N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255582
N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
CID 88942017

Frequently Asked Questions

What is the IUPAC name of ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate?
The IUPAC name of ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate (CID 172940172) is ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate.
What is the SMILES notation for ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate?
The canonical SMILES for ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate is C=CO/C(=N\N)c1nn(-c2ccccc2)c2c1CCc1nc(NC(C)=O)sc1-2.
What is the InChIKey of ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate?
The InChIKey is VHOIAJDTHHMWIJ-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-3-27-18(23-20)15-13-9-10-14-17(28-19(22-14)21-11(2)26)16(13)25(24-15)12-7-5-4-6-8-12/h3-8H,1,9-10,20H2,2H3,(H,21,22,26)/b23-18-.
What are the key properties of ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate?
ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate has a molecular weight of 394.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate is sourced from PubChem (CID 172940172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).