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

C21H16N2O3S2 — CID 74544478

IUPAC2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCn1c(-c2ccccc2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C21H16N2O3S2/c1-22-16-10-6-5-9-14(16)15(19(22)13-7-3-2-4-8-13)11-17-20(26)23(12-18(24)25)21(27)28-17/h2-11H,12H2,1H3,(H,24,25)
InChIKeyIFHPFDINUGPNTJ-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.13
Rot. Bonds4

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

2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 74544478) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID74544478
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Name2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCn1c(-c2ccccc2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C21H16N2O3S2/c1-22-16-10-6-5-9-14(16)15(19(22)13-7-3-2-4-8-13)11-17-20(26)23(12-18(24)25)21(27)28-17/h2-11H,12H2,1H3,(H,24,25)
InChIKeyIFHPFDINUGPNTJ-UHFFFAOYSA-N
XLogP4.13
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.13
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-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2844176
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 73385831
2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59685458
2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 24796773
4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654829
2-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57300355
2-[5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3481285
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 10070000
2-[(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126132016
2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 91823935

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 74544478) is 2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cn1c(-c2ccccc2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c2ccccc21.
What is the InChIKey of 2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is IFHPFDINUGPNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-22-16-10-6-5-9-14(16)15(19(22)13-7-3-2-4-8-13)11-17-20(26)23(12-18(24)25)21(27)28-17/h2-11H,12H2,1H3,(H,24,25).
What are the key properties of 2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 408.50 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 74544478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).