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

C31H27BrN4O5S2 — CID 19321412

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

ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19321412) has the molecular formula C31H27BrN4O5S2 and a molecular weight of 679.62 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19321412
• Molecular Formula: C31H27BrN4O5S2
• Molecular Weight: 679.62 g/mol
• Exact Mass: 678.06
• IUPAC Name: ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(Br)c3)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C31H27BrN4O5S2/c1-2-41-28(38)17-24-18-43-31(34-24)36-27(37)19-42-25-13-7-12-23(16-25)33-30(40)26(15-20-8-6-11-22(32)14-20)35-29(39)21-9-4-3-5-10-21/h3-16,18H,2,17,19H2,1H3,(H,33,40)(H,35,39)(H,34,36,37)/b26-15+
• InChIKey: UZGQSRWVCOYPCR-CVKSISIWSA-N
• XLogP: 6.15
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.62
LogP ≤ 5	6.15
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-[[(E)-2-benzamido-3-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19321412) is ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)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-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(Br)c3)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is UZGQSRWVCOYPCR-CVKSISIWSA-N. The full InChI is InChI=1S/C31H27BrN4O5S2/c1-2-41-28(38)17-24-18-43-31(34-24)36-27(37)19-42-25-13-7-12-23(16-25)33-30(40)26(15-20-8-6-11-22(32)14-20)35-29(39)21-9-4-3-5-10-21/h3-16,18H,2,17,19H2,1H3,(H,33,40)(H,35,39)(H,34,36,37)/b26-15+.

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

ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 679.62 g/mol, XLogP of 6.15, 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-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19321412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).