4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one

C15H12ClNOS — CID 4047198

IUPAC4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNOS/c16-12-7-5-11(6-8-12)9-17-13-3-1-2-4-14(13)19-10-15(17)18/h1-8H,9-10H2
InChIKeyPFZBECWYFFDZBA-UHFFFAOYSA-N
MW289.79 g/mol
LogP3.98
Rot. Bonds2

About 4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one

4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one (PubChem CID 4047198) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one
PubChem CID4047198
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNOS/c16-12-7-5-11(6-8-12)9-17-13-3-1-2-4-14(13)19-10-15(17)18/h1-8H,9-10H2
InChIKeyPFZBECWYFFDZBA-UHFFFAOYSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

NS6180
CID 11837221
2-chloro-1-(3-phenyl-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one
CID 4962453
4-(2-fluorobenzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 3244415
2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-1-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one
CID 9909055
7-chloro-5-(3-chlorobenzyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 1479797
N-[(2-Chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamide
CID 16011461
N-(5-chloro-2-methylphenyl)-4-(2-methyl-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 16019005
N-[(3-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899566
N-[(4-Chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamide
CID 20899570
N-[(2-Chlorophenyl)methyl]-4-(2-methyl-3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamide
CID 20899615
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-(3,4-dihydro-2H-benzo[b][1,4]thiazepin-5-yl)-ethanone
CID 44336085
1-(3-Chloro-6,11-dihydrobenzo[c][1,6]benzothiazocin-12-yl)ethanone
CID 44409333

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one (CID 4047198) is 4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one is O=C1CSc2ccccc2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one?
The InChIKey is PFZBECWYFFDZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-12-7-5-11(6-8-12)9-17-13-3-1-2-4-14(13)19-10-15(17)18/h1-8H,9-10H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one?
4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 289.79 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 4047198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).