ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate

C22H20ClF4N3O3S — CID 143455306

About ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate

ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate (PubChem CID 143455306) has the molecular formula C22H20ClF4N3O3S and a molecular weight of 517.93 g/mol. Its IUPAC name is ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate
• PubChem CID: 143455306
• Molecular Formula: C22H20ClF4N3O3S
• Molecular Weight: 517.93 g/mol
• Exact Mass: 517.09
• IUPAC Name: ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate
• SMILES: [H]/N=C1\C(CC(=O)OCC)S[C@H](c2cccc(OC)c2F)c2cc(Cl)ccc2N1/C(=N/[H])C(F)(F)F
• InChI: InChI=1S/C22H20ClF4N3O3S/c1-3-33-17(31)10-16-20(28)30(21(29)22(25,26)27)14-8-7-11(23)9-13(14)19(34-16)12-5-4-6-15(32-2)18(12)24/h4-9,16,19,28-29H,3,10H2,1-2H3/b28-20+,29-21+/t16?,19-/m1/s1
• InChIKey: CXXDOURCFAJWEI-AZPUSQMXSA-N
• XLogP: 5.97
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.93
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate?

The IUPAC name of ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate (CID 143455306) is ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate is [H]/N=C1\C(CC(=O)OCC)S[C@H](c2cccc(OC)c2F)c2cc(Cl)ccc2N1/C(=N/[H])C(F)(F)F.

What is the InChIKey of ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate?

The InChIKey is CXXDOURCFAJWEI-AZPUSQMXSA-N. The full InChI is InChI=1S/C22H20ClF4N3O3S/c1-3-33-17(31)10-16-20(28)30(21(29)22(25,26)27)14-8-7-11(23)9-13(14)19(34-16)12-5-4-6-15(32-2)18(12)24/h4-9,16,19,28-29H,3,10H2,1-2H3/b28-20+,29-21+/t16?,19-/m1/s1.

What are the key properties of ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate?

ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate has a molecular weight of 517.93 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-imino-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-3-yl]acetate is sourced from PubChem (CID 143455306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).