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

C26H30FNO4S — CID 129129995

IUPACethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C26H30FNO4S/c1-3-32-25(29)13-14-26(15-16-26)22-11-10-21(23(27)17-22)18-28-19(2)9-12-24(33(28,30)31)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+/m0/s1
InChIKeyFJBNBTAAIFDBIA-GKGXRWQJSA-N
MW471.59 g/mol
LogP5.03
Rot. Bonds7

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

ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate (PubChem CID 129129995) has the molecular formula C26H30FNO4S and a molecular weight of 471.59 g/mol. Its IUPAC name is ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
PubChem CID129129995
Molecular FormulaC26H30FNO4S
Molecular Weight471.59 g/mol
Exact Mass471.19
IUPAC Nameethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C26H30FNO4S/c1-3-32-25(29)13-14-26(15-16-26)22-11-10-21(23(27)17-22)18-28-19(2)9-12-24(33(28,30)31)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+/m0/s1
InChIKeyFJBNBTAAIFDBIA-GKGXRWQJSA-N
XLogP5.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-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-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate (CID 129129995) is ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-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-1,1-dioxo-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-1,1-dioxo-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)=O)c(F)c2)CC1.
What is the InChIKey of ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate?
The InChIKey is FJBNBTAAIFDBIA-GKGXRWQJSA-N. The full InChI is InChI=1S/C26H30FNO4S/c1-3-32-25(29)13-14-26(15-16-26)22-11-10-21(23(27)17-22)18-28-19(2)9-12-24(33(28,30)31)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+/m0/s1.
What are the key properties of ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate?
ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate has a molecular weight of 471.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate is sourced from PubChem (CID 129129995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).