ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate

C25H24N4O4S3 — CID 3579290

About ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 3579290) has the molecular formula C25H24N4O4S3 and a molecular weight of 540.69 g/mol. Its IUPAC name is ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3579290
• Molecular Formula: C25H24N4O4S3
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.10
• IUPAC Name: ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)Nc1nc(-c3ccccc3)cs1)n2CC
• InChI: InChI=1S/C25H24N4O4S3/c1-3-29-19-11-10-17(23(32)33-4-2)12-20(19)36-25(29)28-22(31)15-34-14-21(30)27-24-26-18(13-35-24)16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,26,27,30)/b28-25-
• InChIKey: BGOIUWVYDNVVOZ-FVDSYPCUSA-N
• XLogP: 4.82
• TPSA: 102.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 3579290) is ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)Nc1nc(-c3ccccc3)cs1)n2CC.

What is the InChIKey of ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is BGOIUWVYDNVVOZ-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H24N4O4S3/c1-3-29-19-11-10-17(23(32)33-4-2)12-20(19)36-25(29)28-22(31)15-34-14-21(30)27-24-26-18(13-35-24)16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,26,27,30)/b28-25-.

What are the key properties of ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 540.69 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-ethyl-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3579290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).