2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone

C20H20ClFN2OS — CID 58189443

IUPAC2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone
SMILESCC[C@@]1(c2cc(CC(=O)c3ccc(Cl)cc3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C20H20ClFN2OS/c1-2-20(9-10-26-19(23)24-20)16-11-13(3-8-17(16)22)12-18(25)14-4-6-15(21)7-5-14/h3-8,11H,2,9-10,12H2,1H3,(H2,23,24)/t20-/m0/s1
InChIKeyOWAXITVQDIONAR-FQEVSTJZSA-N
MW390.91 g/mol
LogP4.96
Rot. Bonds5

About 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone

2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone (PubChem CID 58189443) has the molecular formula C20H20ClFN2OS and a molecular weight of 390.91 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone
PubChem CID58189443
Molecular FormulaC20H20ClFN2OS
Molecular Weight390.91 g/mol
Exact Mass390.10
IUPAC Name2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone
SMILESCC[C@@]1(c2cc(CC(=O)c3ccc(Cl)cc3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C20H20ClFN2OS/c1-2-20(9-10-26-19(23)24-20)16-11-13(3-8-17(16)22)12-18(25)14-4-6-15(21)7-5-14/h3-8,11H,2,9-10,12H2,1H3,(H2,23,24)/t20-/m0/s1
InChIKeyOWAXITVQDIONAR-FQEVSTJZSA-N
XLogP4.96
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone (CID 58189443) is 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone is CC[C@@]1(c2cc(CC(=O)c3ccc(Cl)cc3)ccc2F)CCSC(N)=N1.
What is the InChIKey of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is OWAXITVQDIONAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20ClFN2OS/c1-2-20(9-10-26-19(23)24-20)16-11-13(3-8-17(16)22)12-18(25)14-4-6-15(21)7-5-14/h3-8,11H,2,9-10,12H2,1H3,(H2,23,24)/t20-/m0/s1.
What are the key properties of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone?
2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 390.91 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 58189443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).