(E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile

C19H17N3O6S — CID 10001885

IUPAC(E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile
SMILESCCO/C(O)=C(/C#N)C1c2ccccc2S(=O)(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O6S/c1-2-28-19(23)16(11-20)18-15-5-3-4-6-17(15)29(26,27)21(18)12-13-7-9-14(10-8-13)22(24)25/h3-10,18,23H,2,12H2,1H3/b19-16-
InChIKeyKXEJTTVFDAVILR-MNDPQUGUSA-N
MW415.43 g/mol
LogP3.17
Rot. Bonds6

About (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile

(E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile (PubChem CID 10001885) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile
PubChem CID10001885
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name(E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile
SMILESCCO/C(O)=C(/C#N)C1c2ccccc2S(=O)(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O6S/c1-2-28-19(23)16(11-20)18-15-5-3-4-6-17(15)29(26,27)21(18)12-13-7-9-14(10-8-13)22(24)25/h3-10,18,23H,2,12H2,1H3/b19-16-
InChIKeyKXEJTTVFDAVILR-MNDPQUGUSA-N
XLogP3.17
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile
CID 25011177
(E)-2-(4-chloro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-ethoxy-3-hydroxyprop-2-enenitrile
CID 10447083
ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate
CID 102502252
[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide
CID 137294116
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369426
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
CID 118601687
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile (CID 10001885) is (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile is CCO/C(O)=C(/C#N)C1c2ccccc2S(=O)(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile?
The InChIKey is KXEJTTVFDAVILR-MNDPQUGUSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-2-28-19(23)16(11-20)18-15-5-3-4-6-17(15)29(26,27)21(18)12-13-7-9-14(10-8-13)22(24)25/h3-10,18,23H,2,12H2,1H3/b19-16-.
What are the key properties of (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile?
(E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile has a molecular weight of 415.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 10001885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).