3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid

C21H20N2O5S5 — CID 22892595

About 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid

3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid (PubChem CID 22892595) has the molecular formula C21H20N2O5S5 and a molecular weight of 540.74 g/mol. Its IUPAC name is 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid
• PubChem CID: 22892595
• Molecular Formula: C21H20N2O5S5
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.00
• IUPAC Name: 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid
• SMILES: CSc1cc2c(cc1SC)N(CCC(=O)O)/C(=C/C=C/C=C1/SC(=S)N(CC(=O)O)C1=O)S2
• InChI: InChI=1S/C21H20N2O5S5/c1-30-15-9-12-14(10-16(15)31-2)32-17(22(12)8-7-18(24)25)6-4-3-5-13-20(28)23(11-19(26)27)21(29)33-13/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,25)(H,26,27)/b4-3+,13-5+,17-6-
• InChIKey: FRHWYPQXHSTKRC-HXGAXULZSA-N
• XLogP: 4.74
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid?

The IUPAC name of 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid (CID 22892595) is 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid is CSc1cc2c(cc1SC)N(CCC(=O)O)/C(=C/C=C/C=C1/SC(=S)N(CC(=O)O)C1=O)S2.

What is the InChIKey of 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid?

The InChIKey is FRHWYPQXHSTKRC-HXGAXULZSA-N. The full InChI is InChI=1S/C21H20N2O5S5/c1-30-15-9-12-14(10-16(15)31-2)32-17(22(12)8-7-18(24)25)6-4-3-5-13-20(28)23(11-19(26)27)21(29)33-13/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,25)(H,26,27)/b4-3+,13-5+,17-6-.

What are the key properties of 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid?

3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid has a molecular weight of 540.74 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid is sourced from PubChem (CID 22892595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).