(5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone

C14H12ClN3OS — CID 124610868

IUPAC(5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
SMILESC[C@@H]1CSc2ccccc2N1C(=O)c1ncncc1Cl
InChIInChI=1S/C14H12ClN3OS/c1-9-7-20-12-5-3-2-4-11(12)18(9)14(19)13-10(15)6-16-8-17-13/h2-6,8-9H,7H2,1H3/t9-/m1/s1
InChIKeyHWEBLHFTDJOMMV-SECBINFHSA-N
MW305.79 g/mol
LogP3.27
Rot. Bonds1

About (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone

(5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone (PubChem CID 124610868) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone.

Molecular Properties

Compound Name(5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
PubChem CID124610868
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name(5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
SMILESC[C@@H]1CSc2ccccc2N1C(=O)c1ncncc1Cl
InChIInChI=1S/C14H12ClN3OS/c1-9-7-20-12-5-3-2-4-11(12)18(9)14(19)13-10(15)6-16-8-17-13/h2-6,8-9H,7H2,1H3/t9-/m1/s1
InChIKeyHWEBLHFTDJOMMV-SECBINFHSA-N
XLogP3.27
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone with MolForge

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Related Compounds

(5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone
CID 97236274
(5-chloropyrimidin-4-yl)-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 124614011
N-[2-methyl-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl]phenyl]acetamide
CID 124619907
2-(2-methoxyphenoxy)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 110738121
(5-chloropyrimidin-4-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 136515626
N-[2-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]benzamide
CID 110746285
(5-chloro-2-methylpyrimidin-4-yl)-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
CID 97009192
(5-chloro-2-methylpyrimidin-4-yl)-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 71856444
5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide
CID 124609054
2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 110746276
2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone
CID 71862000
(3-chloro-4-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 66483310

Frequently Asked Questions

What is the IUPAC name of (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The IUPAC name of (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone (CID 124610868) is (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone.
What is the SMILES notation for (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The canonical SMILES for (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone is C[C@@H]1CSc2ccccc2N1C(=O)c1ncncc1Cl.
What is the InChIKey of (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The InChIKey is HWEBLHFTDJOMMV-SECBINFHSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-9-7-20-12-5-3-2-4-11(12)18(9)14(19)13-10(15)6-16-8-17-13/h2-6,8-9H,7H2,1H3/t9-/m1/s1.
What are the key properties of (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
(5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone has a molecular weight of 305.79 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloropyrimidin-4-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone is sourced from PubChem (CID 124610868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).