3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C17H11NO6S2 — CID 2256566

IUPAC3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)SC1=S
InChIInChI=1S/C17H11NO6S2/c19-14(20)8-18-15(21)13(26-17(18)25)7-11-4-5-12(24-11)9-2-1-3-10(6-9)16(22)23/h1-7H,8H2,(H,19,20)(H,22,23)/b13-7+
InChIKeyYYSBLZVXTCMYQK-NTUHNPAUSA-N
MW389.41 g/mol
LogP2.93
Rot. Bonds5

About 3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 2256566) has the molecular formula C17H11NO6S2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID2256566
Molecular FormulaC17H11NO6S2
Molecular Weight389.41 g/mol
Exact Mass389.00
IUPAC Name3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)SC1=S
InChIInChI=1S/C17H11NO6S2/c19-14(20)8-18-15(21)13(26-17(18)25)7-11-4-5-12(24-11)9-2-1-3-10(6-9)16(22)23/h1-7H,8H2,(H,19,20)(H,22,23)/b13-7+
InChIKeyYYSBLZVXTCMYQK-NTUHNPAUSA-N
XLogP2.93
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

{5-[5-(4-Bromo-phenyl)-furan-2-ylmethylene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 2140081
4-(5-{(Z)-[2,4-dioxo-3-(prop-2-yn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-3-methylbenzoic acid
CID 1994876
3-(5-((4-Oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid
CID 1270546
2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2264379
2-chloro-5-(5-{(Z)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
CID 2277040
4-Thiazolidinone, 5-((5-phenyl-2-furanyl)methylene)-3-(2-propen-1-yl)-2-thioxo-, (5Z)-
CID 2272467
3-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-2-methylbenzoic acid
CID 6043867
{5-[5-(4-Chloro-phenyl)-furan-2-ylmethylene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 1204544
(5-{[5-(3-Chlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid
CID 1205057
6-[(5Z)-4-oxo-2-thioxo-5-({5-[3-(trifluoromethyl)phenyl]furan-2-yl}methylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 5827971
2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6387158
3-{5-[4-Oxo-3-phenethyl-2-thioxothiazolidin-5-ylidenemethyl]-furan-2-yl}benzoic Acid
CID 44597435

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 2256566) is 3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)SC1=S.
What is the InChIKey of 3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is YYSBLZVXTCMYQK-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H11NO6S2/c19-14(20)8-18-15(21)13(26-17(18)25)7-11-4-5-12(24-11)9-2-1-3-10(6-9)16(22)23/h1-7H,8H2,(H,19,20)(H,22,23)/b13-7+.
What are the key properties of 3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 389.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2256566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).