4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C20H17NO3S3 — CID 72655463

About 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655463) has the molecular formula C20H17NO3S3 and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72655463
• Molecular Formula: C20H17NO3S3
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.04
• IUPAC Name: 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=CC2=CSC3c4ccccc4C=CC23)SC1=S
• InChI: InChI=1S/C20H17NO3S3/c22-17(23)6-3-9-21-19(24)16(27-20(21)25)10-13-11-26-18-14-5-2-1-4-12(14)7-8-15(13)18/h1-2,4-5,7-8,10-11,15,18H,3,6,9H2,(H,22,23)
• InChIKey: YHWKEJHLZWFLGT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655463) is 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=CC2=CSC3c4ccccc4C=CC23)SC1=S.

What is the InChIKey of 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is YHWKEJHLZWFLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S3/c22-17(23)6-3-9-21-19(24)16(27-20(21)25)10-13-11-26-18-14-5-2-1-4-12(14)7-8-15(13)18/h1-2,4-5,7-8,10-11,15,18H,3,6,9H2,(H,22,23).

What are the key properties of 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 415.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).