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

C32H29BrN4O5S2 — CID 19321466

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

ethyl 2-[2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 19321466) has the molecular formula C32H29BrN4O5S2 and a molecular weight of 693.65 g/mol. Its IUPAC name is ethyl 2-[2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19321466
• Molecular Formula: C32H29BrN4O5S2
• Molecular Weight: 693.65 g/mol
• Exact Mass: 692.08
• IUPAC Name: ethyl 2-[2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)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/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C32H29BrN4O5S2/c1-3-42-28(38)18-25-19-43-32(35-25)37-29(39)20(2)44-26-11-7-10-24(17-26)34-31(41)27(16-21-12-14-23(33)15-13-21)36-30(40)22-8-5-4-6-9-22/h4-17,19-20H,3,18H2,1-2H3,(H,34,41)(H,36,40)(H,35,37,39)/b27-16-
• InChIKey: GIQZQFDXMKXSET-YUMHPJSZSA-N
• XLogP: 6.54
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.65
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (CID 19321466) is ethyl 2-[2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)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/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is GIQZQFDXMKXSET-YUMHPJSZSA-N. The full InChI is InChI=1S/C32H29BrN4O5S2/c1-3-42-28(38)18-25-19-43-32(35-25)37-29(39)20(2)44-26-11-7-10-24(17-26)34-31(41)27(16-21-12-14-23(33)15-13-21)36-30(40)22-8-5-4-6-9-22/h4-17,19-20H,3,18H2,1-2H3,(H,34,41)(H,36,40)(H,35,37,39)/b27-16-.

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

ethyl 2-[2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 693.65 g/mol, XLogP of 6.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19321466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).