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

C22H25N3O2S4 — CID 3100660

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

(2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3100660) has the molecular formula C22H25N3O2S4 and a molecular weight of 491.73 g/mol. Its IUPAC name is (2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3100660
• Molecular Formula: C22H25N3O2S4
• Molecular Weight: 491.73 g/mol
• Exact Mass: 491.08
• IUPAC Name: (2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3C)c(=O)n2CCCC)SC1=S
• InChI: InChI=1S/C22H25N3O2S4/c1-4-6-12-24-18(26)16(20-23(3)14-10-8-9-11-15(14)29-20)30-21(24)17-19(27)25(13-7-5-2)22(28)31-17/h8-11H,4-7,12-13H2,1-3H3/b20-16-,21-17-
• InChIKey: KVSZJQZRKNXVGQ-ISPAOBMBSA-N
• XLogP: 3.79
• TPSA: 45.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.73
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3100660) is (2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3C)c(=O)n2CCCC)SC1=S.

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

The InChIKey is KVSZJQZRKNXVGQ-ISPAOBMBSA-N. The full InChI is InChI=1S/C22H25N3O2S4/c1-4-6-12-24-18(26)16(20-23(3)14-10-8-9-11-15(14)29-20)30-21(24)17-19(27)25(13-7-5-2)22(28)31-17/h8-11H,4-7,12-13H2,1-3H3/b20-16-,21-17-.

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

(2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 491.73 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3100660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).