(2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C16H14ClNO2S — CID 5297182

IUPAC(2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCOc3ccccc32)c1
InChIInChI=1S/C16H14ClNO2S/c1-21-11-6-7-13(17)12(10-11)16(19)18-8-9-20-15-5-3-2-4-14(15)18/h2-7,10H,8-9H2,1H3
InChIKeyPQPWUGPHZUMKMA-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.10
Rot. Bonds2

About (2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

(2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 5297182) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID5297182
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCOc3ccccc32)c1
InChIInChI=1S/C16H14ClNO2S/c1-21-11-6-7-13(17)12(10-11)16(19)18-8-9-20-15-5-3-2-4-14(15)18/h2-7,10H,8-9H2,1H3
InChIKeyPQPWUGPHZUMKMA-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-N-(4-ethoxyphenyl)-5-(methylthio)benzamide
CID 603984
(4-Chlorophenyl)(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)methanone
CID 3457106
2-chloro-N-(2-methoxyphenyl)-5-(4-morpholinylsulfonyl)benzamide
CID 1356335
4-[2-(3-Chloro-phenyl)-2-oxo-ethyl]-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 653184
3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
CID 17446758
(4-Chlorophenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 2823799
(2-chlorophenyl)(3-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)methanone
CID 3780804
[3-(tert-butyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl](2-chlorophenyl)methanone
CID 5149927
[3-(tert-butyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl](3-chlorophenyl)methanone
CID 5149984
2-chloro-5-(methylthio)-N-[4-(pentyloxy)phenyl]benzamide
CID 2227910
2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 24817908
2-chloro-N-(2-ethoxyphenyl)-5-methylsulfanylbenzamide
CID 2550769

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 5297182) is (2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is CSc1ccc(Cl)c(C(=O)N2CCOc3ccccc32)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is PQPWUGPHZUMKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-21-11-6-7-13(17)12(10-11)16(19)18-8-9-20-15-5-3-2-4-14(15)18/h2-7,10H,8-9H2,1H3.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
(2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 319.81 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 5297182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).