About 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2130913) has the molecular formula C20H13ClN2O4S2
and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
|---|
| PubChem CID | 2130913 |
|---|
| Molecular Formula | C20H13ClN2O4S2 |
|---|
| Molecular Weight | 444.92 g/mol |
|---|
| Exact Mass | 444.00 |
|---|
| IUPAC Name | 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
|---|
| SMILES | O=C(O)CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S |
|---|
| InChI | InChI=1S/C20H13ClN2O4S2/c21-13-7-3-1-5-11(13)9-22-14-8-4-2-6-12(14)16(18(22)26)17-19(27)23(10-15(24)25)20(28)29-17/h1-8H,9-10H2,(H,24,25)/b17-16- |
|---|
| InChIKey | SYRWCMVZBIORDX-MSUUIHNZSA-N |
|---|
| XLogP | 3.54 |
|---|
| TPSA | 77.92 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 444.92 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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'} |
|---|
Analyze 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2130913) is 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is SYRWCMVZBIORDX-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H13ClN2O4S2/c21-13-7-3-1-5-11(13)9-22-14-8-4-2-6-12(14)16(18(22)26)17-19(27)23(10-15(24)25)20(28)29-17/h1-8H,9-10H2,(H,24,25)/b17-16-.
What are the key properties of 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 444.92 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2130913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).