(5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C12H18N2OS3 — CID 93482965

IUPAC(5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2\SCCN2CC)SC1=S
InChIInChI=1S/C12H18N2OS3/c1-3-5-6-14-10(15)9(18-12(14)16)11-13(4-2)7-8-17-11/h3-8H2,1-2H3/b11-9+
InChIKeyWCVARNXWMKUGKY-PKNBQFBNSA-N
MW302.49 g/mol
LogP2.88
Rot. Bonds4

About (5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 93482965) has the molecular formula C12H18N2OS3 and a molecular weight of 302.49 g/mol. Its IUPAC name is (5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID93482965
Molecular FormulaC12H18N2OS3
Molecular Weight302.49 g/mol
Exact Mass302.06
IUPAC Name(5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2\SCCN2CC)SC1=S
InChIInChI=1S/C12H18N2OS3/c1-3-5-6-14-10(15)9(18-12(14)16)11-13(4-2)7-8-17-11/h3-8H2,1-2H3/b11-9+
InChIKeyWCVARNXWMKUGKY-PKNBQFBNSA-N
XLogP2.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 52.88
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

(5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7072144
2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 58321487
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22301063
(5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58690655
butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 3806227
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720
3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4756258
N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4756165
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-[(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
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 93482965) is (5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2\SCCN2CC)SC1=S.
What is the InChIKey of (5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WCVARNXWMKUGKY-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H18N2OS3/c1-3-5-6-14-10(15)9(18-12(14)16)11-13(4-2)7-8-17-11/h3-8H2,1-2H3/b11-9+.
What are the key properties of (5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 302.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 93482965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).