ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C20H20N4O4S3 — CID 4063997

About ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4063997) has the molecular formula C20H20N4O4S3 and a molecular weight of 476.61 g/mol. Its IUPAC name is ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4063997
• Molecular Formula: C20H20N4O4S3
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.06
• IUPAC Name: ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C20H20N4O4S3/c1-3-8-24-14-6-5-13(18(27)28-4-2)10-15(14)31-20(24)23-17(26)12-29-11-16(25)22-19-21-7-9-30-19/h3,5-7,9-10H,1,4,8,11-12H2,2H3,(H,21,22,25)/b23-20-
• InChIKey: LQKCGGKBXSONKC-ATJXCDBQSA-N
• XLogP: 3.32
• TPSA: 102.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 4063997) is ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is LQKCGGKBXSONKC-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H20N4O4S3/c1-3-8-24-14-6-5-13(18(27)28-4-2)10-15(14)31-20(24)23-17(26)12-29-11-16(25)22-19-21-7-9-30-19/h3,5-7,9-10H,1,4,8,11-12H2,2H3,(H,21,22,25)/b23-20-.

What are the key properties of ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4063997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).