tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate

C16H18N2O4S2 — CID 10761422

IUPACtert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS/C1=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18N2O4S2/c1-16(2,3)22-15(19)18-9-10-23-14(18)13(11-17)24(20,21)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3/b14-13+
InChIKeyVAVQVYIUYNNDAR-BUHFOSPRSA-N
MW366.46 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate

tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate (PubChem CID 10761422) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate
PubChem CID10761422
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Nametert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS/C1=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18N2O4S2/c1-16(2,3)22-15(19)18-9-10-23-14(18)13(11-17)24(20,21)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3/b14-13+
InChIKeyVAVQVYIUYNNDAR-BUHFOSPRSA-N
XLogP3.14
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidine-3-carboxylate
CID 10667671
tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 61038495
tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate
CID 76612945
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
CID 166047373
tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
CID 16744456
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
CID 53404123
tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate
CID 166132392
3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22452127
tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83445612

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate (CID 10761422) is tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CCS/C1=C(\C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate?
The InChIKey is VAVQVYIUYNNDAR-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-16(2,3)22-15(19)18-9-10-23-14(18)13(11-17)24(20,21)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3/b14-13+.
What are the key properties of tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate?
tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-[benzenesulfonyl(cyano)methylidene]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 10761422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).