ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate

C26H30FNO3S — CID 139542161

About ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate

ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate (PubChem CID 139542161) has the molecular formula C26H30FNO3S and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
• PubChem CID: 139542161
• Molecular Formula: C26H30FNO3S
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.19
• IUPAC Name: ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3=O)c(F)c2)CC1
• InChI: InChI=1S/C26H30FNO3S/c1-3-31-25(29)13-14-26(15-16-26)22-11-10-21(23(27)17-22)18-28-19(2)9-12-24(32(28)30)20-7-5-4-6-8-20/h4-8,10-11,13-14,17,19,24H,3,9,12,15-16,18H2,1-2H3/b14-13+/t19-,24+,32?/m0/s1
• InChIKey: WAEDQNVCGXHIMX-MCWFVAMISA-N
• XLogP: 5.37
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate (CID 139542161) is ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate is CCOC(=O)/C=C/C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3=O)c(F)c2)CC1.

What is the InChIKey of ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate?

The InChIKey is WAEDQNVCGXHIMX-MCWFVAMISA-N. The full InChI is InChI=1S/C26H30FNO3S/c1-3-31-25(29)13-14-26(15-16-26)22-11-10-21(23(27)17-22)18-28-19(2)9-12-24(32(28)30)20-7-5-4-6-8-20/h4-8,10-11,13-14,17,19,24H,3,9,12,15-16,18H2,1-2H3/b14-13+/t19-,24+,32?/m0/s1.

What are the key properties of ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate?

ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate has a molecular weight of 455.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate is sourced from PubChem (CID 139542161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).