2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile

C16H8Br2N2OS — CID 2789974

IUPAC2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C16H8Br2N2OS/c17-11-6-9(7-12(18)15(11)21)5-10(8-19)16-20-13-3-1-2-4-14(13)22-16/h1-7,21H
InChIKeyVPGIEIDCERISKN-UHFFFAOYSA-N
MW436.13 g/mol
LogP5.59
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 2789974) has the molecular formula C16H8Br2N2OS and a molecular weight of 436.13 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
PubChem CID2789974
Molecular FormulaC16H8Br2N2OS
Molecular Weight436.13 g/mol
Exact Mass433.87
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C16H8Br2N2OS/c17-11-6-9(7-12(18)15(11)21)5-10(8-19)16-20-13-3-1-2-4-14(13)22-16/h1-7,21H
InChIKeyVPGIEIDCERISKN-UHFFFAOYSA-N
XLogP5.59
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.13
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 4797184
(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
CID 135900968
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile
CID 54613680
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 7515504
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile (CID 2789974) is 2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile is N#CC(=Cc1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is VPGIEIDCERISKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2N2OS/c17-11-6-9(7-12(18)15(11)21)5-10(8-19)16-20-13-3-1-2-4-14(13)22-16/h1-7,21H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 436.13 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2789974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).