(1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione

C18H17NO3S — CID 40513065

IUPAC(1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
SMILESCc1ccc(N2C(=O)C[S@](=O)[C@@H](c3ccccc3)C2=O)cc1C
InChIInChI=1S/C18H17NO3S/c1-12-8-9-15(10-13(12)2)19-16(20)11-23(22)17(18(19)21)14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3/t17-,23-/m0/s1
InChIKeyWXSDOTFPNJNEDU-SBUREZEXSA-N
MW327.41 g/mol
LogP2.67
Rot. Bonds2

About (1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione

(1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione (PubChem CID 40513065) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione.

Molecular Properties

Compound Name(1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
PubChem CID40513065
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
SMILESCc1ccc(N2C(=O)C[S@](=O)[C@@H](c3ccccc3)C2=O)cc1C
InChIInChI=1S/C18H17NO3S/c1-12-8-9-15(10-13(12)2)19-16(20)11-23(22)17(18(19)21)14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3/t17-,23-/m0/s1
InChIKeyWXSDOTFPNJNEDU-SBUREZEXSA-N
XLogP2.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
CID 35549142
(1R,2S)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione
CID 40803452
4-(3,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644813
2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732797
(3R)-3-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51859939
(1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione
CID 40513083
(1R,2S)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione
CID 40513082
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
1-(3,4-dimethylphenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 2732619
1-(3,4-dimethylphenyl)-4-methyl-3H-quinoxalin-2-one
CID 117006646
(15R,19R)-17-(3,4-dimethylphenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1336838
1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2798623

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione?
The IUPAC name of (1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione (CID 40513065) is (1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione.
What is the SMILES notation for (1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione?
The canonical SMILES for (1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione is Cc1ccc(N2C(=O)C[S@](=O)[C@@H](c3ccccc3)C2=O)cc1C.
What is the InChIKey of (1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione?
The InChIKey is WXSDOTFPNJNEDU-SBUREZEXSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-12-8-9-15(10-13(12)2)19-16(20)11-23(22)17(18(19)21)14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3/t17-,23-/m0/s1.
What are the key properties of (1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione?
(1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione has a molecular weight of 327.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione is sourced from PubChem (CID 40513065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).