4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide

C23H21N3O3S3 — CID 5193124

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide (PubChem CID 5193124) has the molecular formula C23H21N3O3S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide
• PubChem CID: 5193124
• Molecular Formula: C23H21N3O3S3
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.07
• IUPAC Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide
• SMILES: O=C(CCCSc1nc2ccccc2s1)NCCN1C(=O)SC(=Cc2ccccc2)C1=O
• InChI: InChI=1S/C23H21N3O3S3/c27-20(11-6-14-30-22-25-17-9-4-5-10-18(17)31-22)24-12-13-26-21(28)19(32-23(26)29)15-16-7-2-1-3-8-16/h1-5,7-10,15H,6,11-14H2,(H,24,27)
• InChIKey: UCTOHPCGSSTFMW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide?

The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide (CID 5193124) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide.

What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide?

The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide is O=C(CCCSc1nc2ccccc2s1)NCCN1C(=O)SC(=Cc2ccccc2)C1=O.

What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide?

The InChIKey is UCTOHPCGSSTFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S3/c27-20(11-6-14-30-22-25-17-9-4-5-10-18(17)31-22)24-12-13-26-21(28)19(32-23(26)29)15-16-7-2-1-3-8-16/h1-5,7-10,15H,6,11-14H2,(H,24,27).

What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide?

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide has a molecular weight of 483.64 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide is sourced from PubChem (CID 5193124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).