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

C16H15ClNO3S2- — CID 7656838

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

(2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate (PubChem CID 7656838) has the molecular formula C16H15ClNO3S2- and a molecular weight of 368.89 g/mol. Its IUPAC name is (2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate.

Molecular Properties

• Compound Name: (2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
• PubChem CID: 7656838
• Molecular Formula: C16H15ClNO3S2-
• Molecular Weight: 368.89 g/mol
• Exact Mass: 368.02
• IUPAC Name: (2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
• SMILES: CC[C@@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2Cl)SC1=S
• InChI: InChI=1S/C16H16ClNO3S2/c1-3-9(2)13(15(20)21)18-14(19)12(23-16(18)22)8-10-6-4-5-7-11(10)17/h4-9,13H,3H2,1-2H3,(H,20,21)/p-1/b12-8-/t9-,13-/m1/s1
• InChIKey: WCQJVVFITSEHIG-PPZQOGLRSA-M
• XLogP: 2.71
• TPSA: 60.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.89
LogP ≤ 5	2.71
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,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate?

The IUPAC name of (2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate (CID 7656838) is (2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate.

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

The canonical SMILES for (2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate is CC[C@@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2Cl)SC1=S.

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

The InChIKey is WCQJVVFITSEHIG-PPZQOGLRSA-M. The full InChI is InChI=1S/C16H16ClNO3S2/c1-3-9(2)13(15(20)21)18-14(19)12(23-16(18)22)8-10-6-4-5-7-11(10)17/h4-9,13H,3H2,1-2H3,(H,20,21)/p-1/b12-8-/t9-,13-/m1/s1.

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

(2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate has a molecular weight of 368.89 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate is sourced from PubChem (CID 7656838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).