ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate

C22H19N3O5S3 — CID 6197322

About ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 6197322) has the molecular formula C22H19N3O5S3 and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
• PubChem CID: 6197322
• Molecular Formula: C22H19N3O5S3
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.05
• IUPAC Name: ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2\SC(=S)N(Nc3nc4ccccc4s3)C2=O)cc1OC
• InChI: InChI=1S/C22H19N3O5S3/c1-3-29-19(26)12-30-15-9-8-13(10-16(15)28-2)11-18-20(27)25(22(31)33-18)24-21-23-14-6-4-5-7-17(14)32-21/h4-11H,3,12H2,1-2H3,(H,23,24)/b18-11-
• InChIKey: NZMCQZBNIIVCLI-WQRHYEAKSA-N
• XLogP: 4.48
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 6197322) is ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\SC(=S)N(Nc3nc4ccccc4s3)C2=O)cc1OC.

What is the InChIKey of ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?

The InChIKey is NZMCQZBNIIVCLI-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H19N3O5S3/c1-3-29-19(26)12-30-15-9-8-13(10-16(15)28-2)11-18-20(27)25(22(31)33-18)24-21-23-14-6-4-5-7-17(14)32-21/h4-11H,3,12H2,1-2H3,(H,23,24)/b18-11-.

What are the key properties of ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?

ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 501.61 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 6197322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).