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

C33H32N4O6S2 — CID 19320116

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

ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19320116) has the molecular formula C33H32N4O6S2 and a molecular weight of 644.78 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19320116
• Molecular Formula: C33H32N4O6S2
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.18
• IUPAC Name: ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccccc3OCC)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C33H32N4O6S2/c1-3-42-28-16-9-8-13-23(28)17-27(36-31(40)22-11-6-5-7-12-22)32(41)34-24-14-10-15-26(18-24)44-21-29(38)37-33-35-25(20-45-33)19-30(39)43-4-2/h5-18,20H,3-4,19,21H2,1-2H3,(H,34,41)(H,36,40)(H,35,37,38)/b27-17+
• InChIKey: RYZLBBGJLGFQQP-WPWMEQJKSA-N
• XLogP: 5.79
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	5.79
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-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19320116) is ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccccc3OCC)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is RYZLBBGJLGFQQP-WPWMEQJKSA-N. The full InChI is InChI=1S/C33H32N4O6S2/c1-3-42-28-16-9-8-13-23(28)17-27(36-31(40)22-11-6-5-7-12-22)32(41)34-24-14-10-15-26(18-24)44-21-29(38)37-33-35-25(20-45-33)19-30(39)43-4-2/h5-18,20H,3-4,19,21H2,1-2H3,(H,34,41)(H,36,40)(H,35,37,38)/b27-17+.

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

ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 644.78 g/mol, XLogP of 5.79, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19320116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).