5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid

C21H17NO7S2 — CID 43861223

IUPAC5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
SMILESCCC(Oc1ccc(/C=C2\SC(=S)N(c3ccc(O)c(C(=O)O)c3)C2=O)cc1)C(=O)O
InChIInChI=1S/C21H17NO7S2/c1-2-16(20(27)28)29-13-6-3-11(4-7-13)9-17-18(24)22(21(30)31-17)12-5-8-15(23)14(10-12)19(25)26/h3-10,16,23H,2H2,1H3,(H,25,26)(H,27,28)/b17-9-
InChIKeyKVCAAWGEYKPVGR-MFOYZWKCSA-N
MW459.50 g/mol
LogP3.74
Rot. Bonds7

About 5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid

5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid (PubChem CID 43861223) has the molecular formula C21H17NO7S2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
PubChem CID43861223
Molecular FormulaC21H17NO7S2
Molecular Weight459.50 g/mol
Exact Mass459.04
IUPAC Name5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
SMILESCCC(Oc1ccc(/C=C2\SC(=S)N(c3ccc(O)c(C(=O)O)c3)C2=O)cc1)C(=O)O
InChIInChI=1S/C21H17NO7S2/c1-2-16(20(27)28)29-13-6-3-11(4-7-13)9-17-18(24)22(21(30)31-17)12-5-8-15(23)14(10-12)19(25)26/h3-10,16,23H,2H2,1H3,(H,25,26)(H,27,28)/b17-9-
InChIKeyKVCAAWGEYKPVGR-MFOYZWKCSA-N
XLogP3.74
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.74
H-Bond Donors ≤ 53
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

4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 4762033
2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862225
2-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 43861469
2-[4-[(Z)-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43861717
2-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862082
2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43863489
2-hydroxy-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206354
2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54704951
5-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 6225665
2-methyl-5-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761920
2-[4-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43862947
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 43861284

Frequently Asked Questions

What is the IUPAC name of 5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid (CID 43861223) is 5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid is CCC(Oc1ccc(/C=C2\SC(=S)N(c3ccc(O)c(C(=O)O)c3)C2=O)cc1)C(=O)O.
What is the InChIKey of 5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
The InChIKey is KVCAAWGEYKPVGR-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H17NO7S2/c1-2-16(20(27)28)29-13-6-3-11(4-7-13)9-17-18(24)22(21(30)31-17)12-5-8-15(23)14(10-12)19(25)26/h3-10,16,23H,2H2,1H3,(H,25,26)(H,27,28)/b17-9-.
What are the key properties of 5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid has a molecular weight of 459.50 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 43861223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).