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

C18H11NO6S2 — CID 6206773

IUPAC4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1O
InChIInChI=1S/C18H11NO6S2/c20-12-7-10(2-3-11(12)17(22)23)19-16(21)15(27-18(19)26)6-9-1-4-13-14(5-9)25-8-24-13/h1-7,20H,8H2,(H,22,23)/b15-6-
InChIKeyWNBKSWZBVSXRBR-UUASQNMZSA-N
MW401.42 g/mol
LogP3.22
Rot. Bonds3

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

4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid (PubChem CID 6206773) has the molecular formula C18H11NO6S2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
PubChem CID6206773
Molecular FormulaC18H11NO6S2
Molecular Weight401.42 g/mol
Exact Mass401.00
IUPAC Name4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1O
InChIInChI=1S/C18H11NO6S2/c20-12-7-10(2-3-11(12)17(22)23)19-16(21)15(27-18(19)26)6-9-1-4-13-14(5-9)25-8-24-13/h1-7,20H,8H2,(H,22,23)/b15-6-
InChIKeyWNBKSWZBVSXRBR-UUASQNMZSA-N
XLogP3.22
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
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

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-hydroxy-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206354
2-hydroxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206353
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350731
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 4761940
2-hydroxy-4-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761941
2-hydroxy-4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431792
4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 4762033
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3896916
5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354707
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353957

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid (CID 6206773) is 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1O.
What is the InChIKey of 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
The InChIKey is WNBKSWZBVSXRBR-UUASQNMZSA-N. The full InChI is InChI=1S/C18H11NO6S2/c20-12-7-10(2-3-11(12)17(22)23)19-16(21)15(27-18(19)26)6-9-1-4-13-14(5-9)25-8-24-13/h1-7,20H,8H2,(H,22,23)/b15-6-.
What are the key properties of 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid has a molecular weight of 401.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 6206773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).