3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C15H12ClNO3S2 — CID 7011006

About 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 7011006) has the molecular formula C15H12ClNO3S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 7011006
• Molecular Formula: C15H12ClNO3S2
• Molecular Weight: 353.85 g/mol
• Exact Mass: 352.99
• IUPAC Name: 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C(=C/C(Cl)=C/c2ccccc2)SC1=S
• InChI: InChI=1S/C15H12ClNO3S2/c16-11(8-10-4-2-1-3-5-10)9-12-14(20)17(15(21)22-12)7-6-13(18)19/h1-5,8-9H,6-7H2,(H,18,19)/b11-8-,12-9?
• InChIKey: KTKYSRXRISIZRF-WYEQFNIFSA-N
• XLogP: 3.49
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.85
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 7011006) is 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)C(=C/C(Cl)=C/c2ccccc2)SC1=S.

What is the InChIKey of 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is KTKYSRXRISIZRF-WYEQFNIFSA-N. The full InChI is InChI=1S/C15H12ClNO3S2/c16-11(8-10-4-2-1-3-5-10)9-12-14(20)17(15(21)22-12)7-6-13(18)19/h1-5,8-9H,6-7H2,(H,18,19)/b11-8-,12-9?.

What are the key properties of 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 353.85 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 7011006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).