(5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C12H15NOS2 — CID 6243512

IUPAC(5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\C2CC=CCC2)SC1=S
InChIInChI=1S/C12H15NOS2/c1-2-13-11(14)10(16-12(13)15)8-9-6-4-3-5-7-9/h3-4,8-9H,2,5-7H2,1H3/b10-8+
InChIKeyAJQZIMSVOOHOEU-CSKARUKUSA-N
MW253.39 g/mol
LogP3.11
Rot. Bonds2

About (5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6243512) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6243512
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name(5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\C2CC=CCC2)SC1=S
InChIInChI=1S/C12H15NOS2/c1-2-13-11(14)10(16-12(13)15)8-9-6-4-3-5-7-9/h3-4,8-9H,2,5-7H2,1H3/b10-8+
InChIKeyAJQZIMSVOOHOEU-CSKARUKUSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145794
(5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145791
(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145789
2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 40531120
5-(cyclohex-3-en-1-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926209
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6524243
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6524974
(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7365786
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24871094
3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7010255

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6243512) is (5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\C2CC=CCC2)SC1=S.
What is the InChIKey of (5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AJQZIMSVOOHOEU-CSKARUKUSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-2-13-11(14)10(16-12(13)15)8-9-6-4-3-5-7-9/h3-4,8-9H,2,5-7H2,1H3/b10-8+.
What are the key properties of (5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 253.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6243512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).