(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate

C17H18NO4S2- — CID 7656298

IUPAC(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
SMILESCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(OCC)cc2)SC1=S
InChIInChI=1S/C17H19NO4S2/c1-3-5-13(16(20)21)18-15(19)14(24-17(18)23)10-11-6-8-12(9-7-11)22-4-2/h6-10,13H,3-5H2,1-2H3,(H,20,21)/p-1/b14-10-/t13-/m0/s1
InChIKeyMDHWNDWOYFLUSF-ODUNQGDFSA-M
MW364.47 g/mol
LogP2.21
Rot. Bonds7

About (2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate

(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate (PubChem CID 7656298) has the molecular formula C17H18NO4S2- and a molecular weight of 364.47 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
PubChem CID7656298
Molecular FormulaC17H18NO4S2-
Molecular Weight364.47 g/mol
Exact Mass364.07
IUPAC Name(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
SMILESCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(OCC)cc2)SC1=S
InChIInChI=1S/C17H19NO4S2/c1-3-5-13(16(20)21)18-15(19)14(24-17(18)23)10-11-6-8-12(9-7-11)22-4-2/h6-10,13H,3-5H2,1-2H3,(H,20,21)/p-1/b14-10-/t13-/m0/s1
InChIKeyMDHWNDWOYFLUSF-ODUNQGDFSA-M
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656325
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
(2S)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655457
(2S)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655603
(2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 9153242
(2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9153219
methyl (2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401520
(2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7707744
(2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152935
(2S,3S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656314
(2S)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7092115
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
The IUPAC name of (2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate (CID 7656298) is (2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate.
What is the SMILES notation for (2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
The canonical SMILES for (2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate is CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(OCC)cc2)SC1=S.
What is the InChIKey of (2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
The InChIKey is MDHWNDWOYFLUSF-ODUNQGDFSA-M. The full InChI is InChI=1S/C17H19NO4S2/c1-3-5-13(16(20)21)18-15(19)14(24-17(18)23)10-11-6-8-12(9-7-11)22-4-2/h6-10,13H,3-5H2,1-2H3,(H,20,21)/p-1/b14-10-/t13-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate has a molecular weight of 364.47 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate is sourced from PubChem (CID 7656298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).