ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

C29H26N4O5S3 — CID 19715003

About ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19715003) has the molecular formula C29H26N4O5S3 and a molecular weight of 606.75 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19715003
• Molecular Formula: C29H26N4O5S3
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.11
• IUPAC Name: ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)cc2)n1
• InChI: InChI=1S/C29H26N4O5S3/c1-2-38-26(35)15-21-17-41-29(31-21)33-25(34)18-40-22-12-10-20(11-13-22)30-28(37)24(16-23-9-6-14-39-23)32-27(36)19-7-4-3-5-8-19/h3-14,16-17H,2,15,18H2,1H3,(H,30,37)(H,32,36)(H,31,33,34)/b24-16-
• InChIKey: VVPFZTLMNRIDHY-JLPGSUDCSA-N
• XLogP: 5.45
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	5.45
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-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19715003) is ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)cc2)n1.

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

The InChIKey is VVPFZTLMNRIDHY-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H26N4O5S3/c1-2-38-26(35)15-21-17-41-29(31-21)33-25(34)18-40-22-12-10-20(11-13-22)30-28(37)24(16-23-9-6-14-39-23)32-27(36)19-7-4-3-5-8-19/h3-14,16-17H,2,15,18H2,1H3,(H,30,37)(H,32,36)(H,31,33,34)/b24-16-.

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

ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 606.75 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19715003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).