2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile

C17H9BrN2O2S — CID 3125365

IUPAC2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cc2c(cc1Br)OCO2)c1nc2ccccc2s1
InChIInChI=1S/C17H9BrN2O2S/c18-12-7-15-14(21-9-22-15)6-10(12)5-11(8-19)17-20-13-3-1-2-4-16(13)23-17/h1-7H,9H2
InChIKeyXFWSNCDPIPJQMK-UHFFFAOYSA-N
MW385.24 g/mol
LogP4.85
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile (PubChem CID 3125365) has the molecular formula C17H9BrN2O2S and a molecular weight of 385.24 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
PubChem CID3125365
Molecular FormulaC17H9BrN2O2S
Molecular Weight385.24 g/mol
Exact Mass383.96
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cc2c(cc1Br)OCO2)c1nc2ccccc2s1
InChIInChI=1S/C17H9BrN2O2S/c18-12-7-15-14(21-9-22-15)6-10(12)5-11(8-19)17-20-13-3-1-2-4-16(13)23-17/h1-7H,9H2
InChIKeyXFWSNCDPIPJQMK-UHFFFAOYSA-N
XLogP4.85
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 7515504
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile
CID 54613680
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
CID 135900968
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-4-(dimethylamino)phenyl]prop-2-enenitrile
CID 7448038
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
2-(1,3-benzothiazol-2-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 5030436
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile (CID 3125365) is 2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile is N#CC(=Cc1cc2c(cc1Br)OCO2)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The InChIKey is XFWSNCDPIPJQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN2O2S/c18-12-7-15-14(21-9-22-15)6-10(12)5-11(8-19)17-20-13-3-1-2-4-16(13)23-17/h1-7H,9H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile has a molecular weight of 385.24 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 3125365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).