(2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate

C20H16NO3S2- — CID 7656134

About (2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate

(2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (PubChem CID 7656134) has the molecular formula C20H16NO3S2- and a molecular weight of 382.49 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: (2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
• PubChem CID: 7656134
• Molecular Formula: C20H16NO3S2-
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.06
• IUPAC Name: (2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
• SMILES: Cc1ccccc1/C=C1\SC(=S)N([C@H](Cc2ccccc2)C(=O)[O-])C1=O
• InChI: InChI=1S/C20H17NO3S2/c1-13-7-5-6-10-15(13)12-17-18(22)21(20(25)26-17)16(19(23)24)11-14-8-3-2-4-9-14/h2-10,12,16H,11H2,1H3,(H,23,24)/p-1/b17-12-/t16-/m1/s1
• InChIKey: IPFTYYJDJFWZSW-WISAJEAXSA-M
• XLogP: 2.56
• TPSA: 60.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
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 (2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?

The IUPAC name of (2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (CID 7656134) is (2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.

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

The canonical SMILES for (2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is Cc1ccccc1/C=C1\SC(=S)N([C@H](Cc2ccccc2)C(=O)[O-])C1=O.

What is the InChIKey of (2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?

The InChIKey is IPFTYYJDJFWZSW-WISAJEAXSA-M. The full InChI is InChI=1S/C20H17NO3S2/c1-13-7-5-6-10-15(13)12-17-18(22)21(20(25)26-17)16(19(23)24)11-14-8-3-2-4-9-14/h2-10,12,16H,11H2,1H3,(H,23,24)/p-1/b17-12-/t16-/m1/s1.

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

(2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate has a molecular weight of 382.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 7656134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).