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

C26H26N4O5S3 — CID 5098590

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

ethyl 3-(2-methoxyethyl)-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 5098590) has the molecular formula C26H26N4O5S3 and a molecular weight of 570.72 g/mol. Its IUPAC name is ethyl 3-(2-methoxyethyl)-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-(2-methoxyethyl)-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5098590
• Molecular Formula: C26H26N4O5S3
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.11
• IUPAC Name: ethyl 3-(2-methoxyethyl)-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)n2CCOC
• InChI: InChI=1S/C26H26N4O5S3/c1-3-35-24(33)18-9-10-20-21(13-18)38-26(30(20)11-12-34-2)29-23(32)16-36-15-22(31)28-25-27-19(14-37-25)17-7-5-4-6-8-17/h4-10,13-14H,3,11-12,15-16H2,1-2H3,(H,27,28,31)/b29-26-
• InChIKey: HLGLDWNFJWRACR-WCTVFOPTSA-N
• XLogP: 4.45
• TPSA: 111.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxyethyl)-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-(2-methoxyethyl)-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 5098590) is ethyl 3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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)n2CCOC.

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

The InChIKey is HLGLDWNFJWRACR-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H26N4O5S3/c1-3-35-24(33)18-9-10-20-21(13-18)38-26(30(20)11-12-34-2)29-23(32)16-36-15-22(31)28-25-27-19(14-37-25)17-7-5-4-6-8-17/h4-10,13-14H,3,11-12,15-16H2,1-2H3,(H,27,28,31)/b29-26-.

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

ethyl 3-(2-methoxyethyl)-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 570.72 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-methoxyethyl)-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 5098590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).