2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine

C13H15N3O2S2 — CID 71971923

IUPAC2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESCC1CN(S(=O)(=O)c2cn(C)cn2)c2ccccc2S1
InChIInChI=1S/C13H15N3O2S2/c1-10-7-16(11-5-3-4-6-12(11)19-10)20(17,18)13-8-15(2)9-14-13/h3-6,8-10H,7H2,1-2H3
InChIKeySCJDBXRVIBNUHT-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.11
Rot. Bonds2

About 2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine

2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine (PubChem CID 71971923) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
PubChem CID71971923
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESCC1CN(S(=O)(=O)c2cn(C)cn2)c2ccccc2S1
InChIInChI=1S/C13H15N3O2S2/c1-10-7-16(11-5-3-4-6-12(11)19-10)20(17,18)13-8-15(2)9-14-13/h3-6,8-10H,7H2,1-2H3
InChIKeySCJDBXRVIBNUHT-UHFFFAOYSA-N
XLogP2.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine (CID 71971923) is 2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine is CC1CN(S(=O)(=O)c2cn(C)cn2)c2ccccc2S1.
What is the InChIKey of 2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The InChIKey is SCJDBXRVIBNUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-10-7-16(11-5-3-4-6-12(11)19-10)20(17,18)13-8-15(2)9-14-13/h3-6,8-10H,7H2,1-2H3.
What are the key properties of 2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine has a molecular weight of 309.42 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 71971923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).