6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one

C16H15ClN2O2S — CID 71913717

IUPAC6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESCOc1cccc(Cl)c1CNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C16H15ClN2O2S/c1-21-14-4-2-3-12(17)11(14)8-18-10-5-6-15-13(7-10)19-16(20)9-22-15/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyPKQDNQSPGPHFEO-UHFFFAOYSA-N
MW334.83 g/mol
LogP4.00
Rot. Bonds4

About 6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one

6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 71913717) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
PubChem CID71913717
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESCOc1cccc(Cl)c1CNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C16H15ClN2O2S/c1-21-14-4-2-3-12(17)11(14)8-18-10-5-6-15-13(7-10)19-16(20)9-22-15/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyPKQDNQSPGPHFEO-UHFFFAOYSA-N
XLogP4.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one (CID 71913717) is 6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one is COc1cccc(Cl)c1CNc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is PKQDNQSPGPHFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-21-14-4-2-3-12(17)11(14)8-18-10-5-6-15-13(7-10)19-16(20)9-22-15/h2-7,18H,8-9H2,1H3,(H,19,20).
What are the key properties of 6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 334.83 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 71913717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).