3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

C22H18N2O6S2 — CID 2277094

About 3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (PubChem CID 2277094) has the molecular formula C22H18N2O6S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
• PubChem CID: 2277094
• Molecular Formula: C22H18N2O6S2
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.06
• IUPAC Name: 3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
• SMILES: O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C22H18N2O6S2/c25-19(23-15-4-1-3-14(11-15)21(27)28)5-2-8-24-20(26)18(32-22(24)31)10-13-6-7-16-17(9-13)30-12-29-16/h1,3-4,6-7,9-11H,2,5,8,12H2,(H,23,25)(H,27,28)/b18-10-
• InChIKey: XEAMMCNTRIVHOC-ZDLGFXPLSA-N
• XLogP: 3.73
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
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 3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?

The IUPAC name of 3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (CID 2277094) is 3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.

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

The canonical SMILES for 3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1.

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

The InChIKey is XEAMMCNTRIVHOC-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H18N2O6S2/c25-19(23-15-4-1-3-14(11-15)21(27)28)5-2-8-24-20(26)18(32-22(24)31)10-13-6-7-16-17(9-13)30-12-29-16/h1,3-4,6-7,9-11H,2,5,8,12H2,(H,23,25)(H,27,28)/b18-10-.

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

3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid has a molecular weight of 470.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is sourced from PubChem (CID 2277094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).