2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C24H24N2OS2 — CID 7634019

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C)cc(-n2c(C)cc(C(=O)CSC3=Nc4ccccc4CS3)c2C)c1
InChIInChI=1S/C24H24N2OS2/c1-15-9-16(2)11-20(10-15)26-17(3)12-21(18(26)4)23(27)14-29-24-25-22-8-6-5-7-19(22)13-28-24/h5-12H,13-14H2,1-4H3
InChIKeyPKAIIPLEKYDCLZ-UHFFFAOYSA-N
MW420.60 g/mol
LogP6.56
Rot. Bonds4

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 7634019) has the molecular formula C24H24N2OS2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID7634019
Molecular FormulaC24H24N2OS2
Molecular Weight420.60 g/mol
Exact Mass420.13
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C)cc(-n2c(C)cc(C(=O)CSC3=Nc4ccccc4CS3)c2C)c1
InChIInChI=1S/C24H24N2OS2/c1-15-9-16(2)11-20(10-15)26-17(3)12-21(18(26)4)23(27)14-29-24-25-22-8-6-5-7-19(22)13-28-24/h5-12H,13-14H2,1-4H3
InChIKeyPKAIIPLEKYDCLZ-UHFFFAOYSA-N
XLogP6.56
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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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)-1-(2-fluorophenyl)ethanone
CID 7633504
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone
CID 8004844
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 110656737
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 7614149
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7224041
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 1183992
3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile
CID 7634007
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(cyclopropylmethyl)acetamide
CID 47145612
dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 46626843
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 51087838
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-methylcyclohexyl)acetamide
CID 8004950

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 7634019) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C)cc(-n2c(C)cc(C(=O)CSC3=Nc4ccccc4CS3)c2C)c1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is PKAIIPLEKYDCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2OS2/c1-15-9-16(2)11-20(10-15)26-17(3)12-21(18(26)4)23(27)14-29-24-25-22-8-6-5-7-19(22)13-28-24/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 420.60 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 7634019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).