tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate

C20H21N3O3S — CID 10667671

IUPACtert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate
SMILESCOc1ccc(C(/C=C2\SCCN2C(=O)OC(C)(C)C)=C(C#N)C#N)cc1
InChIInChI=1S/C20H21N3O3S/c1-20(2,3)26-19(24)23-9-10-27-18(23)11-17(15(12-21)13-22)14-5-7-16(25-4)8-6-14/h5-8,11H,9-10H2,1-4H3/b18-11-
InChIKeyMXVUIZQEMQGXSD-WQRHYEAKSA-N
MW383.47 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate

tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate (PubChem CID 10667671) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate
PubChem CID10667671
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nametert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate
SMILESCOc1ccc(C(/C=C2\SCCN2C(=O)OC(C)(C)C)=C(C#N)C#N)cc1
InChIInChI=1S/C20H21N3O3S/c1-20(2,3)26-19(24)23-9-10-27-18(23)11-17(15(12-21)13-22)14-5-7-16(25-4)8-6-14/h5-8,11H,9-10H2,1-4H3/b18-11-
InChIKeyMXVUIZQEMQGXSD-WQRHYEAKSA-N
XLogP4.32
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

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-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate
CID 15324485
tert-butyl (2E)-2-[3,3-dicyano-2-(4-nitrophenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate
CID 10787705
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate
CID 10761422
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731195
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
CID 103718800
tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
CID 139296234
tert-butyl 6-(4-methoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 25171336
2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 2724612

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate (CID 10667671) is tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate is COc1ccc(C(/C=C2\SCCN2C(=O)OC(C)(C)C)=C(C#N)C#N)cc1.
What is the InChIKey of tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate?
The InChIKey is MXVUIZQEMQGXSD-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-20(2,3)26-19(24)23-9-10-27-18(23)11-17(15(12-21)13-22)14-5-7-16(25-4)8-6-14/h5-8,11H,9-10H2,1-4H3/b18-11-.
What are the key properties of tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate?
tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 10667671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).