2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

C20H13ClN2O4S2 — CID 5155956

IUPAC2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESCc1ccc(N2C(=O)C(=C3C(=O)N(CC(=O)O)c4ccccc43)SC2=S)cc1Cl
InChIInChI=1S/C20H13ClN2O4S2/c1-10-6-7-11(8-13(10)21)23-19(27)17(29-20(23)28)16-12-4-2-3-5-14(12)22(18(16)26)9-15(24)25/h2-8H,9H2,1H3,(H,24,25)
InChIKeyQJSJQQOTGMYZAL-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.86
Rot. Bonds3

About 2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (PubChem CID 5155956) has the molecular formula C20H13ClN2O4S2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
PubChem CID5155956
Molecular FormulaC20H13ClN2O4S2
Molecular Weight444.92 g/mol
Exact Mass444.00
IUPAC Name2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESCc1ccc(N2C(=O)C(=C3C(=O)N(CC(=O)O)c4ccccc43)SC2=S)cc1Cl
InChIInChI=1S/C20H13ClN2O4S2/c1-10-6-7-11(8-13(10)21)23-19(27)17(29-20(23)28)16-12-4-2-3-5-14(12)22(18(16)26)9-15(24)25/h2-8H,9H2,1H3,(H,24,25)
InChIKeyQJSJQQOTGMYZAL-UHFFFAOYSA-N
XLogP3.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.86
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

5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4141021
2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18838982
2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5499479
2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18836777
methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 19168275
3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3739906
2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3535432
3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 3316331
ethyl 2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 5499475
(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19165116
3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4267809
3-(4-chlorophenyl)-5-[1-(morpholin-4-ylmethyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3505302

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (CID 5155956) is 2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is Cc1ccc(N2C(=O)C(=C3C(=O)N(CC(=O)O)c4ccccc43)SC2=S)cc1Cl.
What is the InChIKey of 2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The InChIKey is QJSJQQOTGMYZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4S2/c1-10-6-7-11(8-13(10)21)23-19(27)17(29-20(23)28)16-12-4-2-3-5-14(12)22(18(16)26)9-15(24)25/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of 2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid has a molecular weight of 444.92 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is sourced from PubChem (CID 5155956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).