(5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone

C15H14ClN3OS — CID 97009192

IUPAC(5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
SMILESCc1ncc(Cl)c(C(=O)N2C[C@H](C)Sc3ccccc32)n1
InChIInChI=1S/C15H14ClN3OS/c1-9-8-19(12-5-3-4-6-13(12)21-9)15(20)14-11(16)7-17-10(2)18-14/h3-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyKLOGGQXLDSLBJF-VIFPVBQESA-N
MW319.82 g/mol
LogP3.58
Rot. Bonds1

About (5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone

(5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone (PubChem CID 97009192) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is (5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
PubChem CID97009192
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name(5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
SMILESCc1ncc(Cl)c(C(=O)N2C[C@H](C)Sc3ccccc32)n1
InChIInChI=1S/C15H14ClN3OS/c1-9-8-19(12-5-3-4-6-13(12)21-9)15(20)14-11(16)7-17-10(2)18-14/h3-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyKLOGGQXLDSLBJF-VIFPVBQESA-N
XLogP3.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methylpyrimidin-4-yl)-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 71856444
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71972315
[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
CID 97080977
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile
CID 71921829
[2-(furan-3-yl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
CID 97053499
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone
CID 146131567
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 97008361
N-(4-ethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 20907192
(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone
CID 102562706
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541508
[4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
CID 125140269

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The IUPAC name of (5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone (CID 97009192) is (5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The canonical SMILES for (5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone is Cc1ncc(Cl)c(C(=O)N2C[C@H](C)Sc3ccccc32)n1.
What is the InChIKey of (5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The InChIKey is KLOGGQXLDSLBJF-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-9-8-19(12-5-3-4-6-13(12)21-9)15(20)14-11(16)7-17-10(2)18-14/h3-7,9H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
(5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone has a molecular weight of 319.82 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone is sourced from PubChem (CID 97009192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).