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

C15H9NO7S2-2 — CID 7206635

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

(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate (PubChem CID 7206635) has the molecular formula C15H9NO7S2-2 and a molecular weight of 379.37 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate
• PubChem CID: 7206635
• Molecular Formula: C15H9NO7S2-2
• Molecular Weight: 379.37 g/mol
• Exact Mass: 378.98
• IUPAC Name: (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate
• SMILES: O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
• InChI: InChI=1S/C15H11NO7S2/c17-12(18)5-8(14(20)21)16-13(19)11(25-15(16)24)4-7-1-2-9-10(3-7)23-6-22-9/h1-4,8H,5-6H2,(H,17,18)(H,20,21)/p-2/b11-4-/t8-/m0/s1
• InChIKey: MOVUGJQPYGHZNW-UMWYPWBCSA-L
• XLogP: -1.12
• TPSA: 119.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.37
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]butanedioate?

The IUPAC name of (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate (CID 7206635) is (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate.

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

The canonical SMILES for (2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate is O=C([O-])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]butanedioate?

The InChIKey is MOVUGJQPYGHZNW-UMWYPWBCSA-L. The full InChI is InChI=1S/C15H11NO7S2/c17-12(18)5-8(14(20)21)16-13(19)11(25-15(16)24)4-7-1-2-9-10(3-7)23-6-22-9/h1-4,8H,5-6H2,(H,17,18)(H,20,21)/p-2/b11-4-/t8-/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]butanedioate?

(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate has a molecular weight of 379.37 g/mol, XLogP of -1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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]butanedioate is sourced from PubChem (CID 7206635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).