(5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H18N2OS3 — CID 7072144

IUPAC(5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S
InChIInChI=1S/C13H18N2OS3/c1-3-4-7-15-12(16)10(19-13(15)17)5-6-11-14(2)8-9-18-11/h5-6H,3-4,7-9H2,1-2H3/b10-5-,11-6+
InChIKeyLKHOSQNUTJPPBI-JZKFVHIFSA-N
MW314.50 g/mol
LogP3.05
Rot. Bonds4

About (5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7072144) has the molecular formula C13H18N2OS3 and a molecular weight of 314.50 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7072144
Molecular FormulaC13H18N2OS3
Molecular Weight314.50 g/mol
Exact Mass314.06
IUPAC Name(5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S
InChIInChI=1S/C13H18N2OS3/c1-3-4-7-15-12(16)10(19-13(15)17)5-6-11-14(2)8-9-18-11/h5-6H,3-4,7-9H2,1-2H3/b10-5-,11-6+
InChIKeyLKHOSQNUTJPPBI-JZKFVHIFSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-[2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1215276
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22301063
3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid
CID 138395236
3-butyl-5-[2-(3-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115038
sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 102267632
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 123746398
(5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 93482965
(5Z)-3-butyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188149
(5Z)-3-butyl-5-[(2E)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21232885
4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate
CID 59939024
(5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21116482
2-[(5Z)-5-[(2Z)-2-(3-octadecyl-1,3-benzothiazol-2-ylidene)(213C)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 101267870

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7072144) is (5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S.
What is the InChIKey of (5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LKHOSQNUTJPPBI-JZKFVHIFSA-N. The full InChI is InChI=1S/C13H18N2OS3/c1-3-4-7-15-12(16)10(19-13(15)17)5-6-11-14(2)8-9-18-11/h5-6H,3-4,7-9H2,1-2H3/b10-5-,11-6+.
What are the key properties of (5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 314.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7072144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).