2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C16H11NO3S3 — CID 6539635

About 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6539635) has the molecular formula C16H11NO3S3 and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 6539635
• Molecular Formula: C16H11NO3S3
• Molecular Weight: 361.47 g/mol
• Exact Mass: 360.99
• IUPAC Name: 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3)s2)SC1=S
• InChI: InChI=1S/C16H11NO3S3/c18-14(19)9-17-15(20)13(23-16(17)21)8-11-6-7-12(22-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8-
• InChIKey: JECOJOAJWLQFMW-JYRVWZFOSA-N
• XLogP: 3.70
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.47
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6539635) is 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3)s2)SC1=S.

What is the InChIKey of 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is JECOJOAJWLQFMW-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H11NO3S3/c18-14(19)9-17-15(20)13(23-16(17)21)8-11-6-7-12(22-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8-.

What are the key properties of 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 361.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6539635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).