2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C14H9NO5S2-2 — CID 6996315

IUPAC2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESC[C@H](C(=O)[O-])N1C(=O)C(=Cc2ccccc2C(=O)[O-])SC1=S
InChIInChI=1S/C14H11NO5S2/c1-7(12(17)18)15-11(16)10(22-14(15)21)6-8-4-2-3-5-9(8)13(19)20/h2-7H,1H3,(H,17,18)(H,19,20)/p-2/t7-/m1/s1
InChIKeyUMLMEGCPKUHICP-SSDOTTSWSA-L
MW335.36 g/mol
LogP-0.61
Rot. Bonds4

About 2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 6996315) has the molecular formula C14H9NO5S2-2 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Name2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID6996315
Molecular FormulaC14H9NO5S2-2
Molecular Weight335.36 g/mol
Exact Mass334.99
IUPAC Name2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESC[C@H](C(=O)[O-])N1C(=O)C(=Cc2ccccc2C(=O)[O-])SC1=S
InChIInChI=1S/C14H11NO5S2/c1-7(12(17)18)15-11(16)10(22-14(15)21)6-8-4-2-3-5-9(8)13(19)20/h2-7H,1H3,(H,17,18)(H,19,20)/p-2/t7-/m1/s1
InChIKeyUMLMEGCPKUHICP-SSDOTTSWSA-L
XLogP-0.61
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.61
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

(2R)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7657162
(2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7206372
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4645597
(2R)-2-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6995796
2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 5076837
2-[(5Z)-4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6519860
2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 43861766
2-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3274581
(2S)-2-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152975
(2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656838
2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2281103
methyl 2-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6536291

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of 2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 6996315) is 2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for 2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for 2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is C[C@H](C(=O)[O-])N1C(=O)C(=Cc2ccccc2C(=O)[O-])SC1=S.
What is the InChIKey of 2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is UMLMEGCPKUHICP-SSDOTTSWSA-L. The full InChI is InChI=1S/C14H11NO5S2/c1-7(12(17)18)15-11(16)10(22-14(15)21)6-8-4-2-3-5-9(8)13(19)20/h2-7H,1H3,(H,17,18)(H,19,20)/p-2/t7-/m1/s1.
What are the key properties of 2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 335.36 g/mol, XLogP of -0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 6996315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).