(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid

C17H16N2O6S2 — CID 7657265

About (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid (PubChem CID 7657265) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 7657265
• Molecular Formula: C17H16N2O6S2
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.04
• IUPAC Name: (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
• SMILES: CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)SC1=S
• InChI: InChI=1S/C17H16N2O6S2/c1-19-15(23)12(27-17(19)26)8-9-2-4-10(5-3-9)14(22)18-11(16(24)25)6-7-13(20)21/h2-5,8,11H,6-7H2,1H3,(H,18,22)(H,20,21)(H,24,25)/b12-8+/t11-/m0/s1
• InChIKey: XCBPGQYGYYKEAR-SERMCNLOSA-N
• XLogP: 1.57
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
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 (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid (CID 7657265) is (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid is CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)SC1=S.

What is the InChIKey of (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid?

The InChIKey is XCBPGQYGYYKEAR-SERMCNLOSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c1-19-15(23)12(27-17(19)26)8-9-2-4-10(5-3-9)14(22)18-11(16(24)25)6-7-13(20)21/h2-5,8,11H,6-7H2,1H3,(H,18,22)(H,20,21)(H,24,25)/b12-8+/t11-/m0/s1.

What are the key properties of (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 408.46 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 7657265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).