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

C33H31BrN4O5S2 — CID 19321430

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

ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 19321430) has the molecular formula C33H31BrN4O5S2 and a molecular weight of 707.67 g/mol. Its IUPAC name is ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19321430
• Molecular Formula: C33H31BrN4O5S2
• Molecular Weight: 707.67 g/mol
• Exact Mass: 706.09
• IUPAC Name: ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)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\c3cccc(Br)c3)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C33H31BrN4O5S2/c1-3-28(32(42)38-33-36-25(20-44-33)19-29(39)43-4-2)45-26-15-9-14-24(18-26)35-31(41)27(17-21-10-8-13-23(34)16-21)37-30(40)22-11-6-5-7-12-22/h5-18,20,28H,3-4,19H2,1-2H3,(H,35,41)(H,37,40)(H,36,38,42)/b27-17+
• InChIKey: DSLANBWJSUILFC-WPWMEQJKSA-N
• XLogP: 6.93
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.67
LogP ≤ 5	6.93
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]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate (CID 19321430) is ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)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-(3-bromophenyl)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-(3-bromophenyl)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\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]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate?

The InChIKey is DSLANBWJSUILFC-WPWMEQJKSA-N. The full InChI is InChI=1S/C33H31BrN4O5S2/c1-3-28(32(42)38-33-36-25(20-44-33)19-29(39)43-4-2)45-26-15-9-14-24(18-26)35-31(41)27(17-21-10-8-13-23(34)16-21)37-30(40)22-11-6-5-7-12-22/h5-18,20,28H,3-4,19H2,1-2H3,(H,35,41)(H,37,40)(H,36,38,42)/b27-17+.

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

ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 707.67 g/mol, XLogP of 6.93, 13 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]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19321430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).