4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C23H18ClN3O5S2 — CID 6270320

IUPAC4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S
InChIInChI=1S/C23H18ClN3O5S2/c24-13-7-9-14(10-8-13)25-17(28)12-27-16-5-2-1-4-15(16)19(21(27)31)20-22(32)26(23(33)34-20)11-3-6-18(29)30/h1-2,4-5,7-10H,3,6,11-12H2,(H,25,28)(H,29,30)/b20-19-
InChIKeyJLNRNDPZNJUALJ-VXPUYCOJSA-N
MW516.00 g/mol
LogP3.76
Rot. Bonds7

About 4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6270320) has the molecular formula C23H18ClN3O5S2 and a molecular weight of 516.00 g/mol. Its IUPAC name is 4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID6270320
Molecular FormulaC23H18ClN3O5S2
Molecular Weight516.00 g/mol
Exact Mass515.04
IUPAC Name4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S
InChIInChI=1S/C23H18ClN3O5S2/c24-13-7-9-14(10-8-13)25-17(28)12-27-16-5-2-1-4-15(16)19(21(27)31)20-22(32)26(23(33)34-20)11-3-6-18(29)30/h1-2,4-5,7-10H,3,6,11-12H2,(H,25,28)(H,29,30)/b20-19-
InChIKeyJLNRNDPZNJUALJ-VXPUYCOJSA-N
XLogP3.76
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6270320) is 4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S.
What is the InChIKey of 4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is JLNRNDPZNJUALJ-VXPUYCOJSA-N. The full InChI is InChI=1S/C23H18ClN3O5S2/c24-13-7-9-14(10-8-13)25-17(28)12-27-16-5-2-1-4-15(16)19(21(27)31)20-22(32)26(23(33)34-20)11-3-6-18(29)30/h1-2,4-5,7-10H,3,6,11-12H2,(H,25,28)(H,29,30)/b20-19-.
What are the key properties of 4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 516.00 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6270320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).