3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C21H13BrCl2N2O4S2 — CID 118709117

About 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 118709117) has the molecular formula C21H13BrCl2N2O4S2 and a molecular weight of 572.29 g/mol. Its IUPAC name is 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 118709117
• Molecular Formula: C21H13BrCl2N2O4S2
• Molecular Weight: 572.29 g/mol
• Exact Mass: 569.89
• IUPAC Name: 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)/C(=C2\C(=O)c3cc(Br)ccc3N2Cc2c(Cl)cccc2Cl)SC1=S
• InChI: InChI=1S/C21H13BrCl2N2O4S2/c22-10-4-5-15-11(8-10)18(29)17(26(15)9-12-13(23)2-1-3-14(12)24)19-20(30)25(21(31)32-19)7-6-16(27)28/h1-5,8H,6-7,9H2,(H,27,28)/b19-17-
• InChIKey: OAAXGKJGVYYYHB-ZPHPHTNESA-N
• XLogP: 5.51
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.29
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 118709117) is 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C2\C(=O)c3cc(Br)ccc3N2Cc2c(Cl)cccc2Cl)SC1=S.

What is the InChIKey of 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is OAAXGKJGVYYYHB-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H13BrCl2N2O4S2/c22-10-4-5-15-11(8-10)18(29)17(26(15)9-12-13(23)2-1-3-14(12)24)19-20(30)25(21(31)32-19)7-6-16(27)28/h1-5,8H,6-7,9H2,(H,27,28)/b19-17-.

What are the key properties of 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 572.29 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[5-bromo-1-[(2,6-dichlorophenyl)methyl]-3-oxoindol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 118709117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).