2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C20H14N2O4S2 — CID 18880414

IUPAC2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCn1cc(/C=C2\SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)c2ccccc21
InChIInChI=1S/C20H14N2O4S2/c1-21-10-11(13-4-2-3-5-15(13)21)8-17-18(24)22(20(27)28-17)12-6-7-14(19(25)26)16(23)9-12/h2-10,23H,1H3,(H,25,26)/b17-8-
InChIKeyIMCBSYUXNLTKBD-IUXPMGMMSA-N
MW410.48 g/mol
LogP3.99
Rot. Bonds3

About 2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 18880414) has the molecular formula C20H14N2O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID18880414
Molecular FormulaC20H14N2O4S2
Molecular Weight410.48 g/mol
Exact Mass410.04
IUPAC Name2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCn1cc(/C=C2\SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)c2ccccc21
InChIInChI=1S/C20H14N2O4S2/c1-21-10-11(13-4-2-3-5-15(13)21)8-17-18(24)22(20(27)28-17)12-6-7-14(19(25)26)16(23)9-12/h2-10,23H,1H3,(H,25,26)/b17-8-
InChIKeyIMCBSYUXNLTKBD-IUXPMGMMSA-N
XLogP3.99
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
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-hydroxy-4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431792
3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2023109
3-(4-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4298992
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341020
3-(3-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5127099
3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2863832
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498688
2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4762332
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
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431941

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 18880414) is 2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is Cn1cc(/C=C2\SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)c2ccccc21.
What is the InChIKey of 2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is IMCBSYUXNLTKBD-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H14N2O4S2/c1-21-10-11(13-4-2-3-5-15(13)21)8-17-18(24)22(20(27)28-17)12-6-7-14(19(25)26)16(23)9-12/h2-10,23H,1H3,(H,25,26)/b17-8-.
What are the key properties of 2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 410.48 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 18880414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).