7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

C19H18N4O3S — CID 69416000

IUPAC7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)NC2CCCN2c2ccc(Oc3cccc(-n4ccnc4)c3)cc21
InChIInChI=1S/C19H18N4O3S/c24-27(25)18-12-16(6-7-17(18)23-9-2-5-19(23)21-27)26-15-4-1-3-14(11-15)22-10-8-20-13-22/h1,3-4,6-8,10-13,19,21H,2,5,9H2
InChIKeyVJXAVDIZSBWFII-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.88
Rot. Bonds3

About 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (PubChem CID 69416000) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.

Molecular Properties

Compound Name7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
PubChem CID69416000
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)NC2CCCN2c2ccc(Oc3cccc(-n4ccnc4)c3)cc21
InChIInChI=1S/C19H18N4O3S/c24-27(25)18-12-16(6-7-17(18)23-9-2-5-19(23)21-27)26-15-4-1-3-14(11-15)22-10-8-20-13-22/h1,3-4,6-8,10-13,19,21H,2,5,9H2
InChIKeyVJXAVDIZSBWFII-UHFFFAOYSA-N
XLogP2.88
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The IUPAC name of 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (CID 69416000) is 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.
What is the SMILES notation for 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The canonical SMILES for 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is O=S1(=O)NC2CCCN2c2ccc(Oc3cccc(-n4ccnc4)c3)cc21.
What is the InChIKey of 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The InChIKey is VJXAVDIZSBWFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-27(25)18-12-16(6-7-17(18)23-9-2-5-19(23)21-27)26-15-4-1-3-14(11-15)22-10-8-20-13-22/h1,3-4,6-8,10-13,19,21H,2,5,9H2.
What are the key properties of 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide has a molecular weight of 382.45 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is sourced from PubChem (CID 69416000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).