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

C19H18N4OS — CID 91441923

IUPAC7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESc1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-n2ccnc2)c1
InChIInChI=1S/C19H18N4OS/c1-3-14(22-10-8-20-13-22)11-15(4-1)24-16-6-7-17-18(12-16)25-21-19-5-2-9-23(17)19/h1,3-4,6-8,10-13,19,21H,2,5,9H2
InChIKeyVDPGQAVYWPPZRH-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.20
Rot. Bonds3

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

7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (PubChem CID 91441923) has the molecular formula C19H18N4OS and a molecular weight of 350.45 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.

Molecular Properties

Compound Name7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
PubChem CID91441923
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESc1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-n2ccnc2)c1
InChIInChI=1S/C19H18N4OS/c1-3-14(22-10-8-20-13-22)11-15(4-1)24-16-6-7-17-18(12-16)25-21-19-5-2-9-23(17)19/h1,3-4,6-8,10-13,19,21H,2,5,9H2
InChIKeyVDPGQAVYWPPZRH-UHFFFAOYSA-N
XLogP4.20
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
The IUPAC name of 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (CID 91441923) is 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.
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?
The canonical SMILES for 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is c1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-n2ccnc2)c1.
What is the InChIKey of 7-(3-imidazol-1-ylphenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The InChIKey is VDPGQAVYWPPZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-3-14(22-10-8-20-13-22)11-15(4-1)24-16-6-7-17-18(12-16)25-21-19-5-2-9-23(17)19/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?
7-(3-imidazol-1-ylphenoxy)-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 4.20, 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 is sourced from PubChem (CID 91441923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).