potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate

C15H15KN2O3S3 — CID 23702783

IUPACpotassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCN1C(=O)/C(=C/C=C/C=C2/SC(C(=O)[O-])=C(C)N2C)SC1=S.[K+]
InChIInChI=1S/C15H16N2O3S3.K/c1-4-17-13(18)10(22-15(17)21)7-5-6-8-11-16(3)9(2)12(23-11)14(19)20;/h5-8H,4H2,1-3H3,(H,19,20);/q;+1/p-1/b6-5+,10-7-,11-8+;
InChIKeyNZIGLKHUBMVIRV-YWXWJVGTSA-M
MW406.60 g/mol
LogP-1.19
Rot. Bonds4

About potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate

potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 23702783) has the molecular formula C15H15KN2O3S3 and a molecular weight of 406.60 g/mol. Its IUPAC name is potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepotassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID23702783
Molecular FormulaC15H15KN2O3S3
Molecular Weight406.60 g/mol
Exact Mass405.99
IUPAC Namepotassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCN1C(=O)/C(=C/C=C/C=C2/SC(C(=O)[O-])=C(C)N2C)SC1=S.[K+]
InChIInChI=1S/C15H16N2O3S3.K/c1-4-17-13(18)10(22-15(17)21)7-5-6-8-11-16(3)9(2)12(23-11)14(19)20;/h5-8H,4H2,1-3H3,(H,19,20);/q;+1/p-1/b6-5+,10-7-,11-8+;
InChIKeyNZIGLKHUBMVIRV-YWXWJVGTSA-M
XLogP-1.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5027302
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22301063
3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
5-[2-(1,3-dimethylbenzimidazol-2-ylidene)ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76662131
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 123746398
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3459384
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
(5Z)-3-ethyl-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6391422
(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-[(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

Frequently Asked Questions

What is the IUPAC name of potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 23702783) is potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCN1C(=O)/C(=C/C=C/C=C2/SC(C(=O)[O-])=C(C)N2C)SC1=S.[K+].
What is the InChIKey of potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is NZIGLKHUBMVIRV-YWXWJVGTSA-M. The full InChI is InChI=1S/C15H16N2O3S3.K/c1-4-17-13(18)10(22-15(17)21)7-5-6-8-11-16(3)9(2)12(23-11)14(19)20;/h5-8H,4H2,1-3H3,(H,19,20);/q;+1/p-1/b6-5+,10-7-,11-8+;.
What are the key properties of potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate?
potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 406.60 g/mol, XLogP of -1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23702783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).