tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate

C20H18N4O4S — CID 10787705

IUPACtert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)/C(=C\C(=C(C#N)C#N)c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C20H18N4O4S/c1-13-12-23(19(25)28-20(2,3)4)18(29-13)9-17(15(10-21)11-22)14-5-7-16(8-6-14)24(26)27/h5-9H,1,12H2,2-4H3/b18-9+
InChIKeyODGHQCHSTGYLTO-GIJQJNRQSA-N
MW410.46 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate

tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate (PubChem CID 10787705) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate
PubChem CID10787705
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Nametert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)/C(=C\C(=C(C#N)C#N)c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C20H18N4O4S/c1-13-12-23(19(25)28-20(2,3)4)18(29-13)9-17(15(10-21)11-22)14-5-7-16(8-6-14)24(26)27/h5-9H,1,12H2,2-4H3/b18-9+
InChIKeyODGHQCHSTGYLTO-GIJQJNRQSA-N
XLogP4.73
TPSA120.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', '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'}

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Related Compounds

tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate
CID 15324485
tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate
CID 10524293
tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate
CID 10667671
tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate
CID 10670462
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288
tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
CID 130434410
tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
CID 22302815
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate (CID 10787705) is tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate is C=C1CN(C(=O)OC(C)(C)C)/C(=C\C(=C(C#N)C#N)c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate?
The InChIKey is ODGHQCHSTGYLTO-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-13-12-23(19(25)28-20(2,3)4)18(29-13)9-17(15(10-21)11-22)14-5-7-16(8-6-14)24(26)27/h5-9H,1,12H2,2-4H3/b18-9+.
What are the key properties of tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate?
tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 10787705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).