tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate

C19H18ClN3O2S — CID 10524293

IUPACtert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS/C1=C\C(=C(C#N)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-19(2,3)25-18(24)23-8-9-26-17(23)10-16(14(11-21)12-22)13-4-6-15(20)7-5-13/h4-7,10H,8-9H2,1-3H3/b17-10-
InChIKeyOBBICCVLVYOBHY-YVLHZVERSA-N
MW387.89 g/mol
LogP4.97
Rot. Bonds2

About tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate

tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate (PubChem CID 10524293) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate
PubChem CID10524293
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Nametert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS/C1=C\C(=C(C#N)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-19(2,3)25-18(24)23-8-9-26-17(23)10-16(14(11-21)12-22)13-4-6-15(20)7-5-13/h4-7,10H,8-9H2,1-3H3/b17-10-
InChIKeyOBBICCVLVYOBHY-YVLHZVERSA-N
XLogP4.97
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate 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

tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate
CID 10667671
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
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate
CID 10761422
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
CID 155662856
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878
tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate (CID 10524293) is tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CCS/C1=C\C(=C(C#N)C#N)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate?
The InChIKey is OBBICCVLVYOBHY-YVLHZVERSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-19(2,3)25-18(24)23-8-9-26-17(23)10-16(14(11-21)12-22)13-4-6-15(20)7-5-13/h4-7,10H,8-9H2,1-3H3/b17-10-.
What are the key properties of tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate?
tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate has a molecular weight of 387.89 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[2-(4-chlorophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 10524293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).