2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate

C31H31Cl3N4O7S3 — CID 54227211

About 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate

2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate (PubChem CID 54227211) has the molecular formula C31H31Cl3N4O7S3 and a molecular weight of 774.17 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate
• PubChem CID: 54227211
• Molecular Formula: C31H31Cl3N4O7S3
• Molecular Weight: 774.17 g/mol
• Exact Mass: 772.04
• IUPAC Name: 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate
• SMILES: CC(=CNC(=O)C(NC(=O)OC(C)C1CC1)c1ccc(O)cc1)C1C(=O)N(CC(=O)OCC(Cl)(Cl)Cl)C1SSc1nc2ccccc2s1
• InChI: InChI=1S/C31H31Cl3N4O7S3/c1-16(13-35-26(41)25(19-9-11-20(39)12-10-19)37-29(43)45-17(2)18-7-8-18)24-27(42)38(14-23(40)44-15-31(32,33)34)28(24)47-48-30-36-21-5-3-4-6-22(21)46-30/h3-6,9-13,17-18,24-25,28,39H,7-8,14-15H2,1-2H3,(H,35,41)(H,37,43)
• InChIKey: QGRSDUHSPLNLCS-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.17
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate?

The IUPAC name of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate (CID 54227211) is 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate.

What is the SMILES notation for 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate?

The canonical SMILES for 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate is CC(=CNC(=O)C(NC(=O)OC(C)C1CC1)c1ccc(O)cc1)C1C(=O)N(CC(=O)OCC(Cl)(Cl)Cl)C1SSc1nc2ccccc2s1.

What is the InChIKey of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate?

The InChIKey is QGRSDUHSPLNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl3N4O7S3/c1-16(13-35-26(41)25(19-9-11-20(39)12-10-19)37-29(43)45-17(2)18-7-8-18)24-27(42)38(14-23(40)44-15-31(32,33)34)28(24)47-48-30-36-21-5-3-4-6-22(21)46-30/h3-6,9-13,17-18,24-25,28,39H,7-8,14-15H2,1-2H3,(H,35,41)(H,37,43).

What are the key properties of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate?

2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate has a molecular weight of 774.17 g/mol, XLogP of 6.73, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 54227211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).