3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C24H19ClN2O6S2 — CID 86580644

IUPAC3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESC[C@@H](OC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCC(=O)O)C2=O)c2cc(Cl)ccc21)c1ccccc1
InChIInChI=1S/C24H19ClN2O6S2/c1-13(14-5-3-2-4-6-14)33-19(30)12-27-17-8-7-15(25)11-16(17)20(22(27)31)21-23(32)26(24(34)35-21)10-9-18(28)29/h2-8,11,13H,9-10,12H2,1H3,(H,28,29)/b21-20-/t13-/m1/s1
InChIKeyNYWZYCFIUYAXPT-CEQVZJHGSA-N
MW531.01 g/mol
LogP4.04
Rot. Bonds7

About 3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 86580644) has the molecular formula C24H19ClN2O6S2 and a molecular weight of 531.01 g/mol. Its IUPAC name is 3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID86580644
Molecular FormulaC24H19ClN2O6S2
Molecular Weight531.01 g/mol
Exact Mass530.04
IUPAC Name3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESC[C@@H](OC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCC(=O)O)C2=O)c2cc(Cl)ccc21)c1ccccc1
InChIInChI=1S/C24H19ClN2O6S2/c1-13(14-5-3-2-4-6-14)33-19(30)12-27-17-8-7-15(25)11-16(17)20(22(27)31)21-23(32)26(24(34)35-21)10-9-18(28)29/h2-8,11,13H,9-10,12H2,1H3,(H,28,29)/b21-20-/t13-/m1/s1
InChIKeyNYWZYCFIUYAXPT-CEQVZJHGSA-N
XLogP4.04
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 86580644) is 3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is C[C@@H](OC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCC(=O)O)C2=O)c2cc(Cl)ccc21)c1ccccc1.
What is the InChIKey of 3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is NYWZYCFIUYAXPT-CEQVZJHGSA-N. The full InChI is InChI=1S/C24H19ClN2O6S2/c1-13(14-5-3-2-4-6-14)33-19(30)12-27-17-8-7-15(25)11-16(17)20(22(27)31)21-23(32)26(24(34)35-21)10-9-18(28)29/h2-8,11,13H,9-10,12H2,1H3,(H,28,29)/b21-20-/t13-/m1/s1.
What are the key properties of 3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 531.01 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[5-chloro-2-oxo-1-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 86580644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).