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

C26H24N4O4S3 — CID 5095144

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

ethyl 2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 5095144) has the molecular formula C26H24N4O4S3 and a molecular weight of 552.70 g/mol. Its IUPAC name is ethyl 2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5095144
• Molecular Formula: C26H24N4O4S3
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.10
• IUPAC Name: ethyl 2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1/c(=N/C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C26H24N4O4S3/c1-3-12-30-20-11-10-18(24(33)34-4-2)13-21(20)37-26(30)29-23(32)16-35-15-22(31)28-25-27-19(14-36-25)17-8-6-5-7-9-17/h3,5-11,13-14H,1,4,12,15-16H2,2H3,(H,27,28,31)/b29-26-
• InChIKey: BFUPURPUDLTHOY-WCTVFOPTSA-N
• XLogP: 4.99
• TPSA: 102.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	4.99
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-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 5095144) is ethyl 2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc(C(=O)OCC)ccc21.

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

The InChIKey is BFUPURPUDLTHOY-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H24N4O4S3/c1-3-12-30-20-11-10-18(24(33)34-4-2)13-21(20)37-26(30)29-23(32)16-35-15-22(31)28-25-27-19(14-36-25)17-8-6-5-7-9-17/h3,5-11,13-14H,1,4,12,15-16H2,2H3,(H,27,28,31)/b29-26-.

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

ethyl 2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 552.70 g/mol, XLogP of 4.99, 10 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-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5095144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).