4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine

C21H21BrN2OS — CID 67684497

IUPAC4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
SMILESC=CCN(C)CC=CCOc1ccc(-c2nsc3cc(Br)ccc23)cc1
InChIInChI=1S/C21H21BrN2OS/c1-3-12-24(2)13-4-5-14-25-18-9-6-16(7-10-18)21-19-11-8-17(22)15-20(19)26-23-21/h3-11,15H,1,12-14H2,2H3
InChIKeyINIICDJWFWGRPP-UHFFFAOYSA-N
MW429.38 g/mol
LogP5.78
Rot. Bonds8

About 4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine

4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine (PubChem CID 67684497) has the molecular formula C21H21BrN2OS and a molecular weight of 429.38 g/mol. Its IUPAC name is 4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine.

Molecular Properties

Compound Name4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
PubChem CID67684497
Molecular FormulaC21H21BrN2OS
Molecular Weight429.38 g/mol
Exact Mass428.06
IUPAC Name4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
SMILESC=CCN(C)CC=CCOc1ccc(-c2nsc3cc(Br)ccc23)cc1
InChIInChI=1S/C21H21BrN2OS/c1-3-12-24(2)13-4-5-14-25-18-9-6-16(7-10-18)21-19-11-8-17(22)15-20(19)26-23-21/h3-11,15H,1,12-14H2,2H3
InChIKeyINIICDJWFWGRPP-UHFFFAOYSA-N
XLogP5.78
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The IUPAC name of 4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine (CID 67684497) is 4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine.
What is the SMILES notation for 4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The canonical SMILES for 4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine is C=CCN(C)CC=CCOc1ccc(-c2nsc3cc(Br)ccc23)cc1.
What is the InChIKey of 4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The InChIKey is INIICDJWFWGRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2OS/c1-3-12-24(2)13-4-5-14-25-18-9-6-16(7-10-18)21-19-11-8-17(22)15-20(19)26-23-21/h3-11,15H,1,12-14H2,2H3.
What are the key properties of 4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine has a molecular weight of 429.38 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine is sourced from PubChem (CID 67684497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).