(5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C12H16N2OS3 — CID 98117320

IUPAC(5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/SC[C@H](C)N2CC)SC1=S
InChIInChI=1S/C12H16N2OS3/c1-4-6-14-10(15)9(18-12(14)16)11-13(5-2)8(3)7-17-11/h4,8H,1,5-7H2,2-3H3/b11-9-/t8-/m0/s1
InChIKeyBSMWDQLLFDTJEQ-HXFLENJLSA-N
MW300.47 g/mol
LogP2.66
Rot. Bonds3

About (5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98117320) has the molecular formula C12H16N2OS3 and a molecular weight of 300.47 g/mol. Its IUPAC name is (5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID98117320
Molecular FormulaC12H16N2OS3
Molecular Weight300.47 g/mol
Exact Mass300.04
IUPAC Name(5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/SC[C@H](C)N2CC)SC1=S
InChIInChI=1S/C12H16N2OS3/c1-4-6-14-10(15)9(18-12(14)16)11-13(5-2)8(3)7-17-11/h4,8H,1,5-7H2,2-3H3/b11-9-/t8-/m0/s1
InChIKeyBSMWDQLLFDTJEQ-HXFLENJLSA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4R)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124512254
(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9247270
3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 3034354
5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53413494
3-prop-2-enyl-5-prop-2-enylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57127546
(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1308965
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3557127
2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
CID 153332708
(5Z)-5-(1-ethyl-6-methoxyquinolin-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6013564
(5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124649349
(5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 93482965
(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934505

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98117320) is (5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2/SC[C@H](C)N2CC)SC1=S.
What is the InChIKey of (5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BSMWDQLLFDTJEQ-HXFLENJLSA-N. The full InChI is InChI=1S/C12H16N2OS3/c1-4-6-14-10(15)9(18-12(14)16)11-13(5-2)8(3)7-17-11/h4,8H,1,5-7H2,2-3H3/b11-9-/t8-/m0/s1.
What are the key properties of (5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 300.47 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 98117320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).