7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine

C16H15BrN2OS — CID 123731738

IUPAC7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine
SMILESBrc1cccc(Oc2ccc3c(c2)SNCN3C2CC2)c1
InChIInChI=1S/C16H15BrN2OS/c17-11-2-1-3-13(8-11)20-14-6-7-15-16(9-14)21-18-10-19(15)12-4-5-12/h1-3,6-9,12,18H,4-5,10H2
InChIKeyJTEDEXJGPNXNCG-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.78
Rot. Bonds3

About 7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine

7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine (PubChem CID 123731738) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine
PubChem CID123731738
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine
SMILESBrc1cccc(Oc2ccc3c(c2)SNCN3C2CC2)c1
InChIInChI=1S/C16H15BrN2OS/c17-11-2-1-3-13(8-11)20-14-6-7-15-16(9-14)21-18-10-19(15)12-4-5-12/h1-3,6-9,12,18H,4-5,10H2
InChIKeyJTEDEXJGPNXNCG-UHFFFAOYSA-N
XLogP4.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-phenoxy-2,3-dihydro-1,2,4-benzothiadiazine
CID 91593954
4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine
CID 91387045
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
1-bromo-3-[3-(cyclopropylmethoxy)phenoxy]benzene
CID 175036733
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-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90879186
4-(3-bromophenoxy)-1-methylpyrazole
CID 115047051
bis[4-(3-bromophenoxy)phenyl]methanone
CID 22494465
7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90775281
2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218624
4-(3-bromophenoxy)-2-methylbenzaldehyde
CID 62136616
N-[[4-(3-bromophenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 63552745

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine?
The IUPAC name of 7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine (CID 123731738) is 7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine.
What is the SMILES notation for 7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine?
The canonical SMILES for 7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine is Brc1cccc(Oc2ccc3c(c2)SNCN3C2CC2)c1.
What is the InChIKey of 7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine?
The InChIKey is JTEDEXJGPNXNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-11-2-1-3-13(8-11)20-14-6-7-15-16(9-14)21-18-10-19(15)12-4-5-12/h1-3,6-9,12,18H,4-5,10H2.
What are the key properties of 7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine?
7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine has a molecular weight of 363.28 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine is sourced from PubChem (CID 123731738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).