2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid

C22H23N3O7S3 — CID 45126822

About 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid

2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 45126822) has the molecular formula C22H23N3O7S3 and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 45126822
• Molecular Formula: C22H23N3O7S3
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.07
• IUPAC Name: 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21)C(=O)O
• InChI: InChI=1S/C22H23N3O7S3/c1-11(2)17(21(29)30)23-15(26)9-24-14-6-4-3-5-13(14)16(19(24)27)18-20(28)25(22(33)34-18)12-7-8-35(31,32)10-12/h3-6,11-12,17H,7-10H2,1-2H3,(H,23,26)(H,29,30)/b18-16-
• InChIKey: OZBOIRPVHRSUAT-VLGSPTGOSA-N
• XLogP: 1.02
• TPSA: 141.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid (CID 45126822) is 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21)C(=O)O.

What is the InChIKey of 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid?

The InChIKey is OZBOIRPVHRSUAT-VLGSPTGOSA-N. The full InChI is InChI=1S/C22H23N3O7S3/c1-11(2)17(21(29)30)23-15(26)9-24-14-6-4-3-5-13(14)16(19(24)27)18-20(28)25(22(33)34-18)12-7-8-35(31,32)10-12/h3-6,11-12,17H,7-10H2,1-2H3,(H,23,26)(H,29,30)/b18-16-.

What are the key properties of 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid?

2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 537.64 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 45126822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).