(2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one

C18H17NOS2 — CID 8004933

IUPAC(2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@H](C)SC2=Nc3ccccc3CS2)cc1
InChIInChI=1S/C18H17NOS2/c1-12-7-9-14(10-8-12)17(20)13(2)22-18-19-16-6-4-3-5-15(16)11-21-18/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeyBHSPNQXCOMQABP-ZDUSSCGKSA-N
MW327.47 g/mol
LogP5.23
Rot. Bonds3

About (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one

(2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one (PubChem CID 8004933) has the molecular formula C18H17NOS2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one
PubChem CID8004933
Molecular FormulaC18H17NOS2
Molecular Weight327.47 g/mol
Exact Mass327.08
IUPAC Name(2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@H](C)SC2=Nc3ccccc3CS2)cc1
InChIInChI=1S/C18H17NOS2/c1-12-7-9-14(10-8-12)17(20)13(2)22-18-19-16-6-4-3-5-15(16)11-21-18/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeyBHSPNQXCOMQABP-ZDUSSCGKSA-N
XLogP5.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 7634002
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-chlorophenyl)propanamide
CID 46626799
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 46613880
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 4814019
2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43413028
1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18076603
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
2-(3,3-diphenylindol-2-yl)sulfanyl-1-phenylpropan-1-one
CID 10836543
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 4825081
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4875144
2-(2,5-difluorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43224877
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 7614149

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one (CID 8004933) is (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)[C@H](C)SC2=Nc3ccccc3CS2)cc1.
What is the InChIKey of (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one?
The InChIKey is BHSPNQXCOMQABP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17NOS2/c1-12-7-9-14(10-8-12)17(20)13(2)22-18-19-16-6-4-3-5-15(16)11-21-18/h3-10,13H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one?
(2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one has a molecular weight of 327.47 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 8004933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).