(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile

C17H11BrN2O2S — CID 7515504

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(Br)c(/C=C(\C#N)c2nc3ccccc3s2)cc1O
InChIInChI=1S/C17H11BrN2O2S/c1-22-15-8-12(18)10(7-14(15)21)6-11(9-19)17-20-13-4-2-3-5-16(13)23-17/h2-8,21H,1H3/b11-6+
InChIKeyRVURWQRZUFOAQC-IZZDOVSWSA-N
MW387.26 g/mol
LogP4.84
Rot. Bonds3

About (E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 7515504) has the molecular formula C17H11BrN2O2S and a molecular weight of 387.26 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
PubChem CID7515504
Molecular FormulaC17H11BrN2O2S
Molecular Weight387.26 g/mol
Exact Mass385.97
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(Br)c(/C=C(\C#N)c2nc3ccccc3s2)cc1O
InChIInChI=1S/C17H11BrN2O2S/c1-22-15-8-12(18)10(7-14(15)21)6-11(9-19)17-20-13-4-2-3-5-16(13)23-17/h2-8,21H,1H3/b11-6+
InChIKeyRVURWQRZUFOAQC-IZZDOVSWSA-N
XLogP4.84
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 4797184
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
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-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile
CID 54613680
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315
(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-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
2-(1,3-benzothiazol-2-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 5030436
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile (CID 7515504) is (E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile is COc1cc(Br)c(/C=C(\C#N)c2nc3ccccc3s2)cc1O.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is RVURWQRZUFOAQC-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H11BrN2O2S/c1-22-15-8-12(18)10(7-14(15)21)6-11(9-19)17-20-13-4-2-3-5-16(13)23-17/h2-8,21H,1H3/b11-6+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 387.26 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 7515504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).