1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile

C14H11BrN2OS — CID 116890784

IUPAC1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(Br)cc1-c1nc(C2(C#N)CC2)cs1
InChIInChI=1S/C14H11BrN2OS/c1-18-11-3-2-9(15)6-10(11)13-17-12(7-19-13)14(8-16)4-5-14/h2-3,6-7H,4-5H2,1H3
InChIKeyPBEBDWZIJMWPDU-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.14
Rot. Bonds3

About 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile

1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile (PubChem CID 116890784) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
PubChem CID116890784
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(Br)cc1-c1nc(C2(C#N)CC2)cs1
InChIInChI=1S/C14H11BrN2OS/c1-18-11-3-2-9(15)6-10(11)13-17-12(7-19-13)14(8-16)4-5-14/h2-3,6-7H,4-5H2,1H3
InChIKeyPBEBDWZIJMWPDU-UHFFFAOYSA-N
XLogP4.14
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
CID 116890793
1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile
CID 116890948
3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine
CID 116888272
2-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888128
1-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropan-1-amine
CID 116967629
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972
3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866801
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 16525618
dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16571362
3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid
CID 119911824
2-(5-bromo-2-methoxyphenyl)-5-methoxy-4-methyl-1,3-thiazole
CID 116887531
1-(2-pyridin-4-yl-1,3-thiazol-4-yl)cyclobutane-1-carbonitrile
CID 116890963

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile (CID 116890784) is 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile is COc1ccc(Br)cc1-c1nc(C2(C#N)CC2)cs1.
What is the InChIKey of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile?
The InChIKey is PBEBDWZIJMWPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c1-18-11-3-2-9(15)6-10(11)13-17-12(7-19-13)14(8-16)4-5-14/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile?
1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile has a molecular weight of 335.23 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116890784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).