(6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone

C16H12ClNOS — CID 13402414

IUPAC(6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)Sc2ccc(Cl)cc2N1
InChIInChI=1S/C16H12ClNOS/c1-10-16(15(19)11-5-3-2-4-6-11)20-14-8-7-12(17)9-13(14)18-10/h2-9,18H,1H3
InChIKeyCGCRTSJFTHGLJK-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.97
Rot. Bonds2

About (6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone

(6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone (PubChem CID 13402414) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is (6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone
PubChem CID13402414
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name(6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)Sc2ccc(Cl)cc2N1
InChIInChI=1S/C16H12ClNOS/c1-10-16(15(19)11-5-3-2-4-6-11)20-14-8-7-12(17)9-13(14)18-10/h2-9,18H,1H3
InChIKeyCGCRTSJFTHGLJK-UHFFFAOYSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone?
The IUPAC name of (6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone (CID 13402414) is (6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone.
What is the SMILES notation for (6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone?
The canonical SMILES for (6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone is CC1=C(C(=O)c2ccccc2)Sc2ccc(Cl)cc2N1.
What is the InChIKey of (6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone?
The InChIKey is CGCRTSJFTHGLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c1-10-16(15(19)11-5-3-2-4-6-11)20-14-8-7-12(17)9-13(14)18-10/h2-9,18H,1H3.
What are the key properties of (6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone?
(6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone has a molecular weight of 301.80 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)-phenylmethanone is sourced from PubChem (CID 13402414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).