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

C13H15N3O2S2 — CID 71971944

IUPAC4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESCc1nc(S(=O)(=O)N2CCSc3ccccc32)cn1C
InChIInChI=1S/C13H15N3O2S2/c1-10-14-13(9-15(10)2)20(17,18)16-7-8-19-12-6-4-3-5-11(12)16/h3-6,9H,7-8H2,1-2H3
InChIKeyCFJRLUCHKCQDTH-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.03
Rot. Bonds2

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

4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine (PubChem CID 71971944) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
PubChem CID71971944
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESCc1nc(S(=O)(=O)N2CCSc3ccccc32)cn1C
InChIInChI=1S/C13H15N3O2S2/c1-10-14-13(9-15(10)2)20(17,18)16-7-8-19-12-6-4-3-5-11(12)16/h3-6,9H,7-8H2,1-2H3
InChIKeyCFJRLUCHKCQDTH-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine (CID 71971944) is 4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine is Cc1nc(S(=O)(=O)N2CCSc3ccccc32)cn1C.
What is the InChIKey of 4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The InChIKey is CFJRLUCHKCQDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-10-14-13(9-15(10)2)20(17,18)16-7-8-19-12-6-4-3-5-11(12)16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine has a molecular weight of 309.42 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 71971944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).