2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

C14H9NO3S4 — CID 6539648

IUPAC2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(-c3cccs3)s2)SC1=S
InChIInChI=1S/C14H9NO3S4/c16-12(17)7-15-13(18)11(22-14(15)19)6-8-3-4-10(21-8)9-2-1-5-20-9/h1-6H,7H2,(H,16,17)/b11-6-
InChIKeyPZQSQUMQKAMMNA-WDZFZDKYSA-N
MW367.50 g/mol
LogP3.76
Rot. Bonds4

About 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6539648) has the molecular formula C14H9NO3S4 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6539648
Molecular FormulaC14H9NO3S4
Molecular Weight367.50 g/mol
Exact Mass366.95
IUPAC Name2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(-c3cccs3)s2)SC1=S
InChIInChI=1S/C14H9NO3S4/c16-12(17)7-15-13(18)11(22-14(15)19)6-8-3-4-10(21-8)9-2-1-5-20-9/h1-6H,7H2,(H,16,17)/b11-6-
InChIKeyPZQSQUMQKAMMNA-WDZFZDKYSA-N
XLogP3.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

2-[(5Z)-4-Oxo-2-sulfanylidene-5-[(thiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1201190
2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6539635
2-[(5Z)-5-[(5-{[(5Z)-3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}thiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6539637
2-[2,4-Dioxo-5-(2-thienylmethylene)-1,3-thiazolidin-3-yl]acetic acid
CID 1541796
2-[(5Z)-5-[(Z)-2-cyano-3-thiophen-2-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 76335424
3-[4-Oxo-5-[[5-(2-thienyl)-2-thienyl]methylene]-2-thioxo-thiazolidin-3-yl]propanoic acid
CID 508104
(4-Oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-acetic acid
CID 1201189
(Z)-2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)butanoic acid
CID 6517857
Methyl 2-[4-oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]acetate
CID 1560577
2-[2,4-Dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
CID 3422554
2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1350176
{5-[(3-Methyl-2-thienyl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 1350178

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 6539648) is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(-c3cccs3)s2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is PZQSQUMQKAMMNA-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H9NO3S4/c16-12(17)7-15-13(18)11(22-14(15)19)6-8-3-4-10(21-8)9-2-1-5-20-9/h1-6H,7H2,(H,16,17)/b11-6-.
What are the key properties of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 367.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6539648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).