(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one

C34H55N3O2S2 — CID 3108397

About (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one

(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one (PubChem CID 3108397) has the molecular formula C34H55N3O2S2 and a molecular weight of 601.97 g/mol. Its IUPAC name is (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one
• PubChem CID: 3108397
• Molecular Formula: C34H55N3O2S2
• Molecular Weight: 601.97 g/mol
• Exact Mass: 601.37
• IUPAC Name: (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCCCCCCCCCCC/N=C1\S/C(=C2\Sc3ccc(OC)cc3N2C)C(=O)N1CCCC
• InChI: InChI=1S/C34H55N3O2S2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-35-34-37(26-8-6-2)32(38)31(41-34)33-36(3)29-27-28(39-4)23-24-30(29)40-33/h23-24,27H,5-22,25-26H2,1-4H3/b33-31-,35-34-
• InChIKey: JKBRMYQSEJPPID-GPDDYWPMSA-N
• XLogP: 10.40
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.97
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one (CID 3108397) is (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one is CCCCCCCCCCCCCCCCCC/N=C1\S/C(=C2\Sc3ccc(OC)cc3N2C)C(=O)N1CCCC.

What is the InChIKey of (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one?

The InChIKey is JKBRMYQSEJPPID-GPDDYWPMSA-N. The full InChI is InChI=1S/C34H55N3O2S2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-35-34-37(26-8-6-2)32(38)31(41-34)33-36(3)29-27-28(39-4)23-24-30(29)40-33/h23-24,27H,5-22,25-26H2,1-4H3/b33-31-,35-34-.

What are the key properties of (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one?

(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one has a molecular weight of 601.97 g/mol, XLogP of 10.40, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3108397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).