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

C26H29FN2O3S — CID 118232488

IUPAC(E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(/C=C/C#N)CCOCC2)cc1F
InChIInChI=1S/C26H29FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-7,9-10,12,18,20,25H,8,11,13-14,16-17,19H2,1H3/b12-5+/t20-,25+/m0/s1
InChIKeyNLMRUQQZLANWTO-VEVHBFNKSA-N
MW468.59 g/mol
LogP5.01
Rot. Bonds5

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

(E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile (PubChem CID 118232488) has the molecular formula C26H29FN2O3S and a molecular weight of 468.59 g/mol. Its IUPAC name is (E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile
PubChem CID118232488
Molecular FormulaC26H29FN2O3S
Molecular Weight468.59 g/mol
Exact Mass468.19
IUPAC Name(E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(/C=C/C#N)CCOCC2)cc1F
InChIInChI=1S/C26H29FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-7,9-10,12,18,20,25H,8,11,13-14,16-17,19H2,1H3/b12-5+/t20-,25+/m0/s1
InChIKeyNLMRUQQZLANWTO-VEVHBFNKSA-N
XLogP5.01
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile (CID 118232488) is (E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(/C=C/C#N)CCOCC2)cc1F.
What is the InChIKey of (E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile?
The InChIKey is NLMRUQQZLANWTO-VEVHBFNKSA-N. The full InChI is InChI=1S/C26H29FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-7,9-10,12,18,20,25H,8,11,13-14,16-17,19H2,1H3/b12-5+/t20-,25+/m0/s1.
What are the key properties of (E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile?
(E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile has a molecular weight of 468.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile is sourced from PubChem (CID 118232488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).