ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate

C27H30FNO4S — CID 123470045

About ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate

ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate (PubChem CID 123470045) has the molecular formula C27H30FNO4S and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate
• PubChem CID: 123470045
• Molecular Formula: C27H30FNO4S
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.19
• IUPAC Name: ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate
• SMILES: C=CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C=CC(=O)OCC)CC2)cc1F
• InChI: InChI=1S/C27H30FNO4S/c1-3-23-12-13-25(20-8-6-5-7-9-20)34(31,32)29(23)19-21-10-11-22(18-24(21)28)27(16-17-27)15-14-26(30)33-4-2/h3,5-11,14-15,18,23,25H,1,4,12-13,16-17,19H2,2H3
• InChIKey: SWRPCKBHRNINRG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate?

The IUPAC name of ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate (CID 123470045) is ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate?

The canonical SMILES for ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate is C=CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C=CC(=O)OCC)CC2)cc1F.

What is the InChIKey of ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate?

The InChIKey is SWRPCKBHRNINRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4S/c1-3-23-12-13-25(20-8-6-5-7-9-20)34(31,32)29(23)19-21-10-11-22(18-24(21)28)27(16-17-27)15-14-26(30)33-4-2/h3,5-11,14-15,18,23,25H,1,4,12-13,16-17,19H2,2H3.

What are the key properties of ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate?

ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate has a molecular weight of 483.61 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate is sourced from PubChem (CID 123470045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).