1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol

C17H20BrNO2S — CID 67684407

IUPAC1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol
SMILESCC(C)=CC(O)Cc1nsc2cc(OC/C=C/CBr)ccc12
InChIInChI=1S/C17H20BrNO2S/c1-12(2)9-13(20)10-16-15-6-5-14(11-17(15)22-19-16)21-8-4-3-7-18/h3-6,9,11,13,20H,7-8,10H2,1-2H3/b4-3+
InChIKeyMDEVZKCHUJUFGT-ONEGZZNKSA-N
MW382.32 g/mol
LogP4.50
Rot. Bonds7

About 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol

1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol (PubChem CID 67684407) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol.

Molecular Properties

Compound Name1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol
PubChem CID67684407
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Name1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol
SMILESCC(C)=CC(O)Cc1nsc2cc(OC/C=C/CBr)ccc12
InChIInChI=1S/C17H20BrNO2S/c1-12(2)9-13(20)10-16-15-6-5-14(11-17(15)22-19-16)21-8-4-3-7-18/h3-6,9,11,13,20H,7-8,10H2,1-2H3/b4-3+
InChIKeyMDEVZKCHUJUFGT-ONEGZZNKSA-N
XLogP4.50
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol?
The IUPAC name of 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol (CID 67684407) is 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol.
What is the SMILES notation for 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol?
The canonical SMILES for 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol is CC(C)=CC(O)Cc1nsc2cc(OC/C=C/CBr)ccc12.
What is the InChIKey of 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol?
The InChIKey is MDEVZKCHUJUFGT-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-12(2)9-13(20)10-16-15-6-5-14(11-17(15)22-19-16)21-8-4-3-7-18/h3-6,9,11,13,20H,7-8,10H2,1-2H3/b4-3+.
What are the key properties of 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol?
1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol has a molecular weight of 382.32 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(E)-4-bromobut-2-enoxy]-1,2-benzothiazol-3-yl]-4-methylpent-3-en-2-ol is sourced from PubChem (CID 67684407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).