(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile

C16H8BrClN2OS — CID 135900968

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cc(Cl)c1O)c1nc2ccccc2s1
InChIInChI=1S/C16H8BrClN2OS/c17-11-6-9(15(21)12(18)7-11)5-10(8-19)16-20-13-3-1-2-4-14(13)22-16/h1-7,21H/b10-5+
InChIKeyHIICRKRGBRUYKN-BJMVGYQFSA-N
MW391.68 g/mol
LogP5.48
Rot. Bonds2

About (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile (PubChem CID 135900968) has the molecular formula C16H8BrClN2OS and a molecular weight of 391.68 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
PubChem CID135900968
Molecular FormulaC16H8BrClN2OS
Molecular Weight391.68 g/mol
Exact Mass389.92
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cc(Cl)c1O)c1nc2ccccc2s1
InChIInChI=1S/C16H8BrClN2OS/c17-11-6-9(15(21)12(18)7-11)5-10(8-19)16-20-13-3-1-2-4-14(13)22-16/h1-7,21H/b10-5+
InChIKeyHIICRKRGBRUYKN-BJMVGYQFSA-N
XLogP5.48
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.68
LogP ≤ 55.48
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-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
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-(3-bromo-4-pyridinyl)prop-2-enenitrile
CID 54613680
2-(1,3-benzothiazol-2-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 5030436
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 7515504
2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3125365
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
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-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 4797184
N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 135625989
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile (CID 135900968) is (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)cc(Cl)c1O)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is HIICRKRGBRUYKN-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H8BrClN2OS/c17-11-6-9(15(21)12(18)7-11)5-10(8-19)16-20-13-3-1-2-4-14(13)22-16/h1-7,21H/b10-5+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 391.68 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135900968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).