tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane

C15H24N2O2S — CID 144843928

IUPACtert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC/C(=C/c2cscn2)C1
InChIInChI=1S/C13H18N2O2S.C2H6/c1-13(2,3)17-12(16)15-5-4-10(7-15)6-11-8-18-9-14-11;1-2/h6,8-9H,4-5,7H2,1-3H3;1-2H3/b10-6-;
InChIKeyDOZMTUXCTZSSJT-OTUCAILMSA-N
MW296.44 g/mol
LogP4.19
Rot. Bonds1

About tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane

tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane (PubChem CID 144843928) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane
PubChem CID144843928
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Nametert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC/C(=C/c2cscn2)C1
InChIInChI=1S/C13H18N2O2S.C2H6/c1-13(2,3)17-12(16)15-5-4-10(7-15)6-11-8-18-9-14-11;1-2/h6,8-9H,4-5,7H2,1-3H3;1-2H3/b10-6-;
InChIKeyDOZMTUXCTZSSJT-OTUCAILMSA-N
XLogP4.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
CID 163385544
tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
CID 170959890
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylidene]piperidine-1-carboxylate
CID 66709326
tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate
CID 166035748
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate
CID 139757516
tert-butyl 4-(2-amino-2-oxoethylidene)piperidine-1-carboxylate
CID 144814934
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103730250
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane (CID 144843928) is tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC/C(=C/c2cscn2)C1.
What is the InChIKey of tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane?
The InChIKey is DOZMTUXCTZSSJT-OTUCAILMSA-N. The full InChI is InChI=1S/C13H18N2O2S.C2H6/c1-13(2,3)17-12(16)15-5-4-10(7-15)6-11-8-18-9-14-11;1-2/h6,8-9H,4-5,7H2,1-3H3;1-2H3/b10-6-;.
What are the key properties of tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane?
tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane has a molecular weight of 296.44 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 144843928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).