7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine

C19H18N4OS — CID 91507960

IUPAC7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESc1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-c2ncc[nH]2)c1
InChIInChI=1S/C19H18N4OS/c1-3-13(19-20-8-9-21-19)11-14(4-1)24-15-6-7-16-17(12-15)25-22-18-5-2-10-23(16)18/h1,3-4,6-9,11-12,18,22H,2,5,10H2,(H,20,21)
InChIKeyJDRBMAZKJZPZAX-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.41
Rot. Bonds3

About 7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine

7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (PubChem CID 91507960) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.

Molecular Properties

Compound Name7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
PubChem CID91507960
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESc1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-c2ncc[nH]2)c1
InChIInChI=1S/C19H18N4OS/c1-3-13(19-20-8-9-21-19)11-14(4-1)24-15-6-7-16-17(12-15)25-22-18-5-2-10-23(16)18/h1,3-4,6-9,11-12,18,22H,2,5,10H2,(H,20,21)
InChIKeyJDRBMAZKJZPZAX-UHFFFAOYSA-N
XLogP4.41
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90758849
7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90879186
4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine
CID 91614575
7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90986135
7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90775281
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2-[3-[(3-chlorophenyl)methoxy]phenyl]-1H-imidazole
CID 166632886
[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 95717875
2-(cyclopropylmethylamino)-N-[3-(1H-imidazol-2-yl)phenyl]acetamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The IUPAC name of 7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (CID 91507960) is 7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.
What is the SMILES notation for 7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The canonical SMILES for 7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is c1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-c2ncc[nH]2)c1.
What is the InChIKey of 7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The InChIKey is JDRBMAZKJZPZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-3-13(19-20-8-9-21-19)11-14(4-1)24-15-6-7-16-17(12-15)25-22-18-5-2-10-23(16)18/h1,3-4,6-9,11-12,18,22H,2,5,10H2,(H,20,21).
What are the key properties of 7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine has a molecular weight of 350.45 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is sourced from PubChem (CID 91507960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).