(4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine

C12H21NS — CID 66604503

IUPAC(4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine
SMILESC=CCC/C=C1\CSC(C(C)(C)C)N1
InChIInChI=1S/C12H21NS/c1-5-6-7-8-10-9-14-11(13-10)12(2,3)4/h5,8,11,13H,1,6-7,9H2,2-4H3/b10-8+
InChIKeyKSIFNXCCVZEEDC-CSKARUKUSA-N
MW211.37 g/mol
LogP3.55
Rot. Bonds3

About (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine

(4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine (PubChem CID 66604503) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine.

Molecular Properties

Compound Name(4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine
PubChem CID66604503
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine
SMILESC=CCC/C=C1\CSC(C(C)(C)C)N1
InChIInChI=1S/C12H21NS/c1-5-6-7-8-10-9-14-11(13-10)12(2,3)4/h5,8,11,13H,1,6-7,9H2,2-4H3/b10-8+
InChIKeyKSIFNXCCVZEEDC-CSKARUKUSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine?
The IUPAC name of (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine (CID 66604503) is (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine.
What is the SMILES notation for (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine?
The canonical SMILES for (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine is C=CCC/C=C1\CSC(C(C)(C)C)N1.
What is the InChIKey of (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine?
The InChIKey is KSIFNXCCVZEEDC-CSKARUKUSA-N. The full InChI is InChI=1S/C12H21NS/c1-5-6-7-8-10-9-14-11(13-10)12(2,3)4/h5,8,11,13H,1,6-7,9H2,2-4H3/b10-8+.
What are the key properties of (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine?
(4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine has a molecular weight of 211.37 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine is sourced from PubChem (CID 66604503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).