(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C15H12NO5S2- — CID 7206630

IUPAC(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
InChIInChI=1S/C15H13NO5S2/c1-2-9(14(18)19)16-13(17)12(23-15(16)22)6-8-3-4-10-11(5-8)21-7-20-10/h3-6,9H,2,7H2,1H3,(H,18,19)/p-1/b12-6-/t9-/m0/s1
InChIKeyWGXWDQBAQSRVGP-TXEUWIOXSA-M
MW350.40 g/mol
LogP1.14
Rot. Bonds4

About (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 7206630) has the molecular formula C15H12NO5S2- and a molecular weight of 350.40 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID7206630
Molecular FormulaC15H12NO5S2-
Molecular Weight350.40 g/mol
Exact Mass350.02
IUPAC Name(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
InChIInChI=1S/C15H13NO5S2/c1-2-9(14(18)19)16-13(17)12(23-15(16)22)6-8-3-4-10-11(5-8)21-7-20-10/h3-6,9H,2,7H2,1H3,(H,18,19)/p-1/b12-6-/t9-/m0/s1
InChIKeyWGXWDQBAQSRVGP-TXEUWIOXSA-M
XLogP1.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.14
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'}

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Related Compounds

(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 7655626
(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate
CID 7206635
2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6528490
(2R)-2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 34886500
(2S)-2-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152975
2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 4971163
5-(1,3-benzodioxol-5-ylmethylidene)-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4577164
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
(2S)-2-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2033326
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 85433484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 7206630) is (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S.
What is the InChIKey of (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is WGXWDQBAQSRVGP-TXEUWIOXSA-M. The full InChI is InChI=1S/C15H13NO5S2/c1-2-9(14(18)19)16-13(17)12(23-15(16)22)6-8-3-4-10-11(5-8)21-7-20-10/h3-6,9H,2,7H2,1H3,(H,18,19)/p-1/b12-6-/t9-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 350.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 7206630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).