methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate

C8H9NO3S2 — CID 139237263

IUPACmethyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
SMILESCCN1C(=O)/C(=C/C(=O)OC)SC1=S
InChIInChI=1S/C8H9NO3S2/c1-3-9-7(11)5(14-8(9)13)4-6(10)12-2/h4H,3H2,1-2H3/b5-4-
InChIKeyCEGIRVZLRYUEED-PLNGDYQASA-N
MW231.30 g/mol
LogP0.92
Rot. Bonds2

About methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate

methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate (PubChem CID 139237263) has the molecular formula C8H9NO3S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
PubChem CID139237263
Molecular FormulaC8H9NO3S2
Molecular Weight231.30 g/mol
Exact Mass231.00
IUPAC Namemethyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
SMILESCCN1C(=O)/C(=C/C(=O)OC)SC1=S
InChIInChI=1S/C8H9NO3S2/c1-3-9-7(11)5(14-8(9)13)4-6(10)12-2/h4H,3H2,1-2H3/b5-4-
InChIKeyCEGIRVZLRYUEED-PLNGDYQASA-N
XLogP0.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.92
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

ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17382451
methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 21231925
N-[2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 2190244
ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate
CID 25257662
methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 131873631
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206926
(5Z)-3-ethyl-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6391422
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2173857
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
methyl 2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384019

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate (CID 139237263) is methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate is CCN1C(=O)/C(=C/C(=O)OC)SC1=S.
What is the InChIKey of methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate?
The InChIKey is CEGIRVZLRYUEED-PLNGDYQASA-N. The full InChI is InChI=1S/C8H9NO3S2/c1-3-9-7(11)5(14-8(9)13)4-6(10)12-2/h4H,3H2,1-2H3/b5-4-.
What are the key properties of methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate?
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate has a molecular weight of 231.30 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate is sourced from PubChem (CID 139237263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).