(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate

C17H16NO5S2- — CID 7655626

About (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate

(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate (PubChem CID 7655626) has the molecular formula C17H16NO5S2- and a molecular weight of 378.45 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
• PubChem CID: 7655626
• Molecular Formula: C17H16NO5S2-
• Molecular Weight: 378.45 g/mol
• Exact Mass: 378.05
• IUPAC Name: (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
• SMILES: CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
• InChI: InChI=1S/C17H17NO5S2/c1-9(2)5-11(16(20)21)18-15(19)14(25-17(18)24)7-10-3-4-12-13(6-10)23-8-22-12/h3-4,6-7,9,11H,5,8H2,1-2H3,(H,20,21)/p-1/b14-7-/t11-/m0/s1
• InChIKey: FNZIJXYRYZUAMW-ODYDIQAQSA-M
• XLogP: 1.78
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.45
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?

The IUPAC name of (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate (CID 7655626) is (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate.

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

The canonical SMILES for (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate is CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S.

What is the InChIKey of (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?

The InChIKey is FNZIJXYRYZUAMW-ODYDIQAQSA-M. The full InChI is InChI=1S/C17H17NO5S2/c1-9(2)5-11(16(20)21)18-15(19)14(25-17(18)24)7-10-3-4-12-13(6-10)23-8-22-12/h3-4,6-7,9,11H,5,8H2,1-2H3,(H,20,21)/p-1/b14-7-/t11-/m0/s1.

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

(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate has a molecular weight of 378.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate is sourced from PubChem (CID 7655626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).