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

C35H36N4O6S2 — CID 19320206

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

ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 19320206) has the molecular formula C35H36N4O6S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19320206
• Molecular Formula: C35H36N4O6S2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.21
• IUPAC Name: ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(OCC)cc3)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C35H36N4O6S2/c1-4-30(34(43)39-35-37-26(22-46-35)21-31(40)45-6-3)47-28-14-10-13-25(20-28)36-33(42)29(38-32(41)24-11-8-7-9-12-24)19-23-15-17-27(18-16-23)44-5-2/h7-20,22,30H,4-6,21H2,1-3H3,(H,36,42)(H,38,41)(H,37,39,43)/b29-19+
• InChIKey: HSFOEDPZUQAIJG-VUTHCHCSSA-N
• XLogP: 6.57
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	6.57
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-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate (CID 19320206) is ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(OCC)cc3)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is HSFOEDPZUQAIJG-VUTHCHCSSA-N. The full InChI is InChI=1S/C35H36N4O6S2/c1-4-30(34(43)39-35-37-26(22-46-35)21-31(40)45-6-3)47-28-14-10-13-25(20-28)36-33(42)29(38-32(41)24-11-8-7-9-12-24)19-23-15-17-27(18-16-23)44-5-2/h7-20,22,30H,4-6,21H2,1-3H3,(H,36,42)(H,38,41)(H,37,39,43)/b29-19+.

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

ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 672.83 g/mol, XLogP of 6.57, 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-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19320206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).