2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one

C16H14ClFN2OS — CID 3843485

IUPAC2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one
SMILESO=C1CCSC(c2ccc(F)c(Cl)c2)N1Cc1cccnc1
InChIInChI=1S/C16H14ClFN2OS/c17-13-8-12(3-4-14(13)18)16-20(15(21)5-7-22-16)10-11-2-1-6-19-9-11/h1-4,6,8-9,16H,5,7,10H2
InChIKeyLAXNJUNPHZVGRU-UHFFFAOYSA-N
MW336.82 g/mol
LogP4.04
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one

2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one (PubChem CID 3843485) has the molecular formula C16H14ClFN2OS and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one
PubChem CID3843485
Molecular FormulaC16H14ClFN2OS
Molecular Weight336.82 g/mol
Exact Mass336.05
IUPAC Name2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one
SMILESO=C1CCSC(c2ccc(F)c(Cl)c2)N1Cc1cccnc1
InChIInChI=1S/C16H14ClFN2OS/c17-13-8-12(3-4-14(13)18)16-20(15(21)5-7-22-16)10-11-2-1-6-19-9-11/h1-4,6,8-9,16H,5,7,10H2
InChIKeyLAXNJUNPHZVGRU-UHFFFAOYSA-N
XLogP4.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one
CID 3316017
3-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3303570
(2S)-3-[(4-chlorophenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 6924944
2-pyridin-3-yl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 2732021
2-(3-bromo-4-fluorophenyl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one
CID 10339790
2-(3-chloro-4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 5164631
3-[(2-chloro-6-fluorophenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 2732020
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
(2S)-3-benzyl-2-(4-chlorophenyl)-1,3-thiazolidin-4-one
CID 674166
3-butyl-2-(4-chlorophenyl)-1,3-thiazinan-4-one
CID 3749093
2-(4-methylsulfanylphenyl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one
CID 3477965
(2S)-3-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 6925536

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one (CID 3843485) is 2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one is O=C1CCSC(c2ccc(F)c(Cl)c2)N1Cc1cccnc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one?
The InChIKey is LAXNJUNPHZVGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2OS/c17-13-8-12(3-4-14(13)18)16-20(15(21)5-7-22-16)10-11-2-1-6-19-9-11/h1-4,6,8-9,16H,5,7,10H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one?
2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one has a molecular weight of 336.82 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3843485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).