3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one

C19H14ClNOS — CID 18984411

IUPAC3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one
SMILESO=C1Nc2c(ccc3ccccc23)SC1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNOS/c20-14-8-5-12(6-9-14)11-17-19(22)21-18-15-4-2-1-3-13(15)7-10-16(18)23-17/h1-10,17H,11H2,(H,21,22)
InChIKeyHMNOXNOBLTVAOB-UHFFFAOYSA-N
MW339.85 g/mol
LogP5.15
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one

3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one (PubChem CID 18984411) has the molecular formula C19H14ClNOS and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one
PubChem CID18984411
Molecular FormulaC19H14ClNOS
Molecular Weight339.85 g/mol
Exact Mass339.05
IUPAC Name3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one
SMILESO=C1Nc2c(ccc3ccccc23)SC1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNOS/c20-14-8-5-12(6-9-14)11-17-19(22)21-18-15-4-2-1-3-13(15)7-10-16(18)23-17/h1-10,17H,11H2,(H,21,22)
InChIKeyHMNOXNOBLTVAOB-UHFFFAOYSA-N
XLogP5.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.85
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(furan-2-yl)-1H-benzo[f][1,4]benzothiazin-2-one
CID 86171740
5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 162649166
(2E,5R)-5-[(4-chlorophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135764085
(2Z)-5-[(4-chlorophenyl)methyl]-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135473256
(5R)-5-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 129391217
(2E,5R)-5-[(4-chlorophenyl)methyl]-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135851357
(2E,5S)-5-[(4-chlorophenyl)methyl]-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135851532
(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135426189
5-benzyl-2-[(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135453536
5-[(4-chlorophenyl)methyl]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135707402
5-[[4-(N-methylanilino)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 173159827
5-benzyl-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184948

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one (CID 18984411) is 3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one is O=C1Nc2c(ccc3ccccc23)SC1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one?
The InChIKey is HMNOXNOBLTVAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNOS/c20-14-8-5-12(6-9-14)11-17-19(22)21-18-15-4-2-1-3-13(15)7-10-16(18)23-17/h1-10,17H,11H2,(H,21,22).
What are the key properties of 3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one?
3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one has a molecular weight of 339.85 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1H-benzo[f][1,4]benzothiazin-2-one is sourced from PubChem (CID 18984411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).