ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate

C34H34N4O7S2 — CID 19319666

About ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 19319666) has the molecular formula C34H34N4O7S2 and a molecular weight of 674.80 g/mol. Its IUPAC name is ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19319666
• Molecular Formula: C34H34N4O7S2
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.19
• IUPAC Name: ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cc(OC)ccc3OC)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C34H34N4O7S2/c1-5-45-30(39)19-25-20-46-34(36-25)38-31(40)21(2)47-27-13-9-12-24(18-27)35-33(42)28(37-32(41)22-10-7-6-8-11-22)17-23-16-26(43-3)14-15-29(23)44-4/h6-18,20-21H,5,19H2,1-4H3,(H,35,42)(H,37,41)(H,36,38,40)/b28-17+
• InChIKey: ATOYJOUEMDIZQB-OGLMXYFKSA-N
• XLogP: 5.79
• TPSA: 144.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (CID 19319666) is ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cc(OC)ccc3OC)NC(=O)c3ccccc3)c2)n1.

What is the InChIKey of ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?

The InChIKey is ATOYJOUEMDIZQB-OGLMXYFKSA-N. The full InChI is InChI=1S/C34H34N4O7S2/c1-5-45-30(39)19-25-20-46-34(36-25)38-31(40)21(2)47-27-13-9-12-24(18-27)35-33(42)28(37-32(41)22-10-7-6-8-11-22)17-23-16-26(43-3)14-15-29(23)44-4/h6-18,20-21H,5,19H2,1-4H3,(H,35,42)(H,37,41)(H,36,38,40)/b28-17+.

What are the key properties of ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 674.80 g/mol, XLogP of 5.79, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19319666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).