4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide

C14H17N3O2S — CID 141210698

IUPAC4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide
SMILESCN1c2ccccc2C(n2ccnc2)C(C)(C)S1(=O)=O
InChIInChI=1S/C14H17N3O2S/c1-14(2)13(17-9-8-15-10-17)11-6-4-5-7-12(11)16(3)20(14,18)19/h4-10,13H,1-3H3
InChIKeyWVAOUSAGDGPYKV-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.03
Rot. Bonds1

About 4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide

4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide (PubChem CID 141210698) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide.

Molecular Properties

Compound Name4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide
PubChem CID141210698
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide
SMILESCN1c2ccccc2C(n2ccnc2)C(C)(C)S1(=O)=O
InChIInChI=1S/C14H17N3O2S/c1-14(2)13(17-9-8-15-10-17)11-6-4-5-7-12(11)16(3)20(14,18)19/h4-10,13H,1-3H3
InChIKeyWVAOUSAGDGPYKV-UHFFFAOYSA-N
XLogP2.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide?
The IUPAC name of 4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide (CID 141210698) is 4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide.
What is the SMILES notation for 4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide?
The canonical SMILES for 4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide is CN1c2ccccc2C(n2ccnc2)C(C)(C)S1(=O)=O.
What is the InChIKey of 4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide?
The InChIKey is WVAOUSAGDGPYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2)13(17-9-8-15-10-17)11-6-4-5-7-12(11)16(3)20(14,18)19/h4-10,13H,1-3H3.
What are the key properties of 4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide?
4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide has a molecular weight of 291.38 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-1,3,3-trimethyl-4H-2λ6,1-benzothiazine 2,2-dioxide is sourced from PubChem (CID 141210698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).