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

C26H30FNO4S — CID 139528761

IUPACethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(c2ccc(CC3[C@H](C)NC[C@@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C26H30FNO4S/c1-3-32-25(29)11-12-26(13-14-26)21-10-9-20(22(27)16-21)15-23-18(2)28-17-24(33(23,30)31)19-7-5-4-6-8-19/h4-12,16,18,23-24,28H,3,13-15,17H2,1-2H3/b12-11+/t18-,23?,24-/m0/s1
InChIKeySBDQCNMNVKTLPL-NKORDXGWSA-N
MW471.59 g/mol
LogP4.04
Rot. Bonds7

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

ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate (PubChem CID 139528761) 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-phenyl-1,4-thiazinan-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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
PubChem CID139528761
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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(c2ccc(CC3[C@H](C)NC[C@@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C26H30FNO4S/c1-3-32-25(29)11-12-26(13-14-26)21-10-9-20(22(27)16-21)15-23-18(2)28-17-24(33(23,30)31)19-7-5-4-6-8-19/h4-12,16,18,23-24,28H,3,13-15,17H2,1-2H3/b12-11+/t18-,23?,24-/m0/s1
InChIKeySBDQCNMNVKTLPL-NKORDXGWSA-N
XLogP4.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate
CID 123470045
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate (CID 139528761) is ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-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-phenyl-1,4-thiazinan-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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate is CCOC(=O)/C=C/C1(c2ccc(CC3[C@H](C)NC[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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate?
The InChIKey is SBDQCNMNVKTLPL-NKORDXGWSA-N. The full InChI is InChI=1S/C26H30FNO4S/c1-3-32-25(29)11-12-26(13-14-26)21-10-9-20(22(27)16-21)15-23-18(2)28-17-24(33(23,30)31)19-7-5-4-6-8-19/h4-12,16,18,23-24,28H,3,13-15,17H2,1-2H3/b12-11+/t18-,23?,24-/m0/s1.
What are the key properties of ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate?
ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate has a molecular weight of 471.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate is sourced from PubChem (CID 139528761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).