(5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H21N3O3S3 — CID 6197234

About (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6197234) has the molecular formula C22H21N3O3S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6197234
• Molecular Formula: C22H21N3O3S3
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.07
• IUPAC Name: (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCOc1ccc(/C=C2\SC(=S)N(Nc3nc4ccccc4s3)C2=O)cc1OC
• InChI: InChI=1S/C22H21N3O3S3/c1-3-4-11-28-16-10-9-14(12-17(16)27-2)13-19-20(26)25(22(29)31-19)24-21-23-15-7-5-6-8-18(15)30-21/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24)/b19-13-
• InChIKey: BXZAGZKKQWKBNW-UYRXBGFRSA-N
• XLogP: 5.71
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6197234) is (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2\SC(=S)N(Nc3nc4ccccc4s3)C2=O)cc1OC.

What is the InChIKey of (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BXZAGZKKQWKBNW-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H21N3O3S3/c1-3-4-11-28-16-10-9-14(12-17(16)27-2)13-19-20(26)25(22(29)31-19)24-21-23-15-7-5-6-8-18(15)30-21/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24)/b19-13-.

What are the key properties of (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 471.63 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6197234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).