2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine

C13H13N3S2 — CID 122145740

IUPAC2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine
SMILESCn1cncc1CSC1=Nc2ccccc2CS1
InChIInChI=1S/C13H13N3S2/c1-16-9-14-6-11(16)8-18-13-15-12-5-3-2-4-10(12)7-17-13/h2-6,9H,7-8H2,1H3
InChIKeyQZNPUHTXBYIDRG-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.59
Rot. Bonds2

About 2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine

2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine (PubChem CID 122145740) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine.

Molecular Properties

Compound Name2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine
PubChem CID122145740
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine
SMILESCn1cncc1CSC1=Nc2ccccc2CS1
InChIInChI=1S/C13H13N3S2/c1-16-9-14-6-11(16)8-18-13-15-12-5-3-2-4-10(12)7-17-13/h2-6,9H,7-8H2,1H3
InChIKeyQZNPUHTXBYIDRG-UHFFFAOYSA-N
XLogP3.59
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine
CID 71895828
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile
CID 8006754
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone
CID 8004844
5-[(3,5-dichlorophenyl)sulfanylmethyl]-1-methylimidazole
CID 166231765
2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile
CID 47016838
2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4H-3,1-benzothiazine
CID 94133848
1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole
CID 167992330
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-methylcyclohexyl)acetamide
CID 8004950
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7613653
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7614119
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-cycloheptylacetamide
CID 7633482
2-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile
CID 51124146

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine?
The IUPAC name of 2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine (CID 122145740) is 2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine.
What is the SMILES notation for 2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine?
The canonical SMILES for 2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine is Cn1cncc1CSC1=Nc2ccccc2CS1.
What is the InChIKey of 2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine?
The InChIKey is QZNPUHTXBYIDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S2/c1-16-9-14-6-11(16)8-18-13-15-12-5-3-2-4-10(12)7-17-13/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine?
2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine has a molecular weight of 275.40 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylimidazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine is sourced from PubChem (CID 122145740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).