(E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one

C22H23FN2OS — CID 7943754

IUPAC(E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H23FN2OS/c1-16(2)19-6-3-4-7-20(19)24-22-25(14-5-15-27-22)21(26)13-10-17-8-11-18(23)12-9-17/h3-4,6-13,16H,5,14-15H2,1-2H3/b13-10+,24-22-
InChIKeyPWXLBWLMLYFOGC-IYUUBGDBSA-N
MW382.50 g/mol
LogP5.62
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one (PubChem CID 7943754) has the molecular formula C22H23FN2OS and a molecular weight of 382.50 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one
PubChem CID7943754
Molecular FormulaC22H23FN2OS
Molecular Weight382.50 g/mol
Exact Mass382.15
IUPAC Name(E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H23FN2OS/c1-16(2)19-6-3-4-7-20(19)24-22-25(14-5-15-27-22)21(26)13-10-17-8-11-18(23)12-9-17/h3-4,6-13,16H,5,14-15H2,1-2H3/b13-10+,24-22-
InChIKeyPWXLBWLMLYFOGC-IYUUBGDBSA-N
XLogP5.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one (CID 7943754) is (E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one is CC(C)c1ccccc1/N=C1\SCCCN1C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one?
The InChIKey is PWXLBWLMLYFOGC-IYUUBGDBSA-N. The full InChI is InChI=1S/C22H23FN2OS/c1-16(2)19-6-3-4-7-20(19)24-22-25(14-5-15-27-22)21(26)13-10-17-8-11-18(23)12-9-17/h3-4,6-13,16H,5,14-15H2,1-2H3/b13-10+,24-22-.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one has a molecular weight of 382.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 7943754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).