4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine

C14H17N3O2S2 — CID 71921595

IUPAC4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine
SMILESCC(C)c1ncc(S(=O)(=O)N2CCSc3ccccc32)[nH]1
InChIInChI=1S/C14H17N3O2S2/c1-10(2)14-15-9-13(16-14)21(18,19)17-7-8-20-12-6-4-3-5-11(12)17/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyAVQIQRGXCACVRC-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.83
Rot. Bonds3

About 4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine

4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine (PubChem CID 71921595) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine
PubChem CID71921595
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine
SMILESCC(C)c1ncc(S(=O)(=O)N2CCSc3ccccc32)[nH]1
InChIInChI=1S/C14H17N3O2S2/c1-10(2)14-15-9-13(16-14)21(18,19)17-7-8-20-12-6-4-3-5-11(12)17/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyAVQIQRGXCACVRC-UHFFFAOYSA-N
XLogP2.83
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine (CID 71921595) is 4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine is CC(C)c1ncc(S(=O)(=O)N2CCSc3ccccc32)[nH]1.
What is the InChIKey of 4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine?
The InChIKey is AVQIQRGXCACVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-10(2)14-15-9-13(16-14)21(18,19)17-7-8-20-12-6-4-3-5-11(12)17/h3-6,9-10H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine?
4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine has a molecular weight of 323.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 71921595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).