ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

C39H36N4O6S2 — CID 19714395

About ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19714395) has the molecular formula C39H36N4O6S2 and a molecular weight of 720.87 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19714395
• Molecular Formula: C39H36N4O6S2
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.21
• IUPAC Name: ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3OCC)NC(=O)c3ccccc3)cc2)c2ccccc2)n1
• InChI: InChI=1S/C39H36N4O6S2/c1-3-48-33-18-12-11-17-28(33)23-32(42-36(45)27-15-9-6-10-16-27)37(46)40-29-19-21-31(22-20-29)51-35(26-13-7-5-8-14-26)38(47)43-39-41-30(25-50-39)24-34(44)49-4-2/h5-23,25,35H,3-4,24H2,1-2H3,(H,40,46)(H,42,45)(H,41,43,47)/b32-23-
• InChIKey: KTQLQJUACBIJMS-SJIPCVTESA-N
• XLogP: 7.53
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19714395) is ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3OCC)NC(=O)c3ccccc3)cc2)c2ccccc2)n1.

What is the InChIKey of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is KTQLQJUACBIJMS-SJIPCVTESA-N. The full InChI is InChI=1S/C39H36N4O6S2/c1-3-48-33-18-12-11-17-28(33)23-32(42-36(45)27-15-9-6-10-16-27)37(46)40-29-19-21-31(22-20-29)51-35(26-13-7-5-8-14-26)38(47)43-39-41-30(25-50-39)24-34(44)49-4-2/h5-23,25,35H,3-4,24H2,1-2H3,(H,40,46)(H,42,45)(H,41,43,47)/b32-23-.

What are the key properties of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 720.87 g/mol, XLogP of 7.53, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19714395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).