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

C16H14N2O6S2 — CID 54576092

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

(2S)-2-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid (PubChem CID 54576092) has the molecular formula C16H14N2O6S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-2-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 54576092
• Molecular Formula: C16H14N2O6S2
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.03
• IUPAC Name: (2S)-2-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1)C(=O)O
• InChI: InChI=1S/C16H14N2O6S2/c19-12(20)6-5-10(15(23)24)17-13(21)9-3-1-8(2-4-9)7-11-14(22)18-16(25)26-11/h1-4,7,10H,5-6H2,(H,17,21)(H,19,20)(H,23,24)(H,18,22,25)/b11-7-/t10-/m0/s1
• InChIKey: WTDHGQVHFUZGJX-QBQSQJOESA-N
• XLogP: 1.22
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
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-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid (CID 54576092) is (2S)-2-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1)C(=O)O.

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

The InChIKey is WTDHGQVHFUZGJX-QBQSQJOESA-N. The full InChI is InChI=1S/C16H14N2O6S2/c19-12(20)6-5-10(15(23)24)17-13(21)9-3-1-8(2-4-9)7-11-14(22)18-16(25)26-11/h1-4,7,10H,5-6H2,(H,17,21)(H,19,20)(H,23,24)(H,18,22,25)/b11-7-/t10-/m0/s1.

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

(2S)-2-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 394.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 54576092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).