2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C22H18N2O3S2 — CID 91823935

IUPAC2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(Cn2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c3ccccc32)cc1
InChIInChI=1S/C22H18N2O3S2/c1-14-6-8-15(9-7-14)11-23-12-16(17-4-2-3-5-18(17)23)10-19-21(27)24(13-20(25)26)22(28)29-19/h2-10,12H,11,13H2,1H3,(H,25,26)/b19-10-
InChIKeyAIXBZEODZYHQBJ-GRSHGNNSSA-N
MW422.53 g/mol
LogP4.28
Rot. Bonds5

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

2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 91823935) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID91823935
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Name2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(Cn2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c3ccccc32)cc1
InChIInChI=1S/C22H18N2O3S2/c1-14-6-8-15(9-7-14)11-23-12-16(17-4-2-3-5-18(17)23)10-19-21(27)24(13-20(25)26)22(28)29-19/h2-10,12H,11,13H2,1H3,(H,25,26)/b19-10-
InChIKeyAIXBZEODZYHQBJ-GRSHGNNSSA-N
XLogP4.28
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57300355
(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873333
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126102214
propyl 2-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3503261
(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873437
methyl 4-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19183307
(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126206445
N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126352930
N-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126345092
(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665727
2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2290250

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 91823935) is 2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(Cn2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is AIXBZEODZYHQBJ-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-14-6-8-15(9-7-14)11-23-12-16(17-4-2-3-5-18(17)23)10-19-21(27)24(13-20(25)26)22(28)29-19/h2-10,12H,11,13H2,1H3,(H,25,26)/b19-10-.
What are the key properties of 2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 422.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 91823935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).