(3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate

C17H12ClNO3S — CID 139806442

IUPAC(3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate
SMILESO=C(OC1SC=C(c2ccccc2)NC1=O)c1cccc(Cl)c1
InChIInChI=1S/C17H12ClNO3S/c18-13-8-4-7-12(9-13)16(21)22-17-15(20)19-14(10-23-17)11-5-2-1-3-6-11/h1-10,17H,(H,19,20)
InChIKeyXSSLXWLCKIALHW-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.68
Rot. Bonds3

About (3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate

(3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate (PubChem CID 139806442) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is (3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate
PubChem CID139806442
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name(3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate
SMILESO=C(OC1SC=C(c2ccccc2)NC1=O)c1cccc(Cl)c1
InChIInChI=1S/C17H12ClNO3S/c18-13-8-4-7-12(9-13)16(21)22-17-15(20)19-14(10-23-17)11-5-2-1-3-6-11/h1-10,17H,(H,19,20)
InChIKeyXSSLXWLCKIALHW-UHFFFAOYSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
[(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate
CID 135084757
2-(3-chlorobenzoyl)indene-1,3-dione
CID 22648334
iodo 3-chlorobenzoate
CID 148549555
benzoic acid;3-chlorobenzoic acid
CID 162034638
chloro 3-chlorobenzenecarboperoxoate
CID 87849518
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068

Frequently Asked Questions

What is the IUPAC name of (3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate?
The IUPAC name of (3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate (CID 139806442) is (3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate.
What is the SMILES notation for (3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate?
The canonical SMILES for (3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate is O=C(OC1SC=C(c2ccccc2)NC1=O)c1cccc(Cl)c1.
What is the InChIKey of (3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate?
The InChIKey is XSSLXWLCKIALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c18-13-8-4-7-12(9-13)16(21)22-17-15(20)19-14(10-23-17)11-5-2-1-3-6-11/h1-10,17H,(H,19,20).
What are the key properties of (3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate?
(3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate has a molecular weight of 345.81 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate is sourced from PubChem (CID 139806442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).