1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile

C14H11BrN2S — CID 116886817

IUPAC1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCc1nc(-c2cccc(Br)c2)sc1C1(C#N)CC1
InChIInChI=1S/C14H11BrN2S/c1-9-12(14(8-16)5-6-14)18-13(17-9)10-3-2-4-11(15)7-10/h2-4,7H,5-6H2,1H3
InChIKeyCYXZOLRFROZNMM-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.44
Rot. Bonds2

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

1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 116886817) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID116886817
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCc1nc(-c2cccc(Br)c2)sc1C1(C#N)CC1
InChIInChI=1S/C14H11BrN2S/c1-9-12(14(8-16)5-6-14)18-13(17-9)10-3-2-4-11(15)7-10/h2-4,7H,5-6H2,1H3
InChIKeyCYXZOLRFROZNMM-UHFFFAOYSA-N
XLogP4.44
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)cyclobutane-1-carbonitrile
CID 116886959
1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile
CID 116886965
3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine
CID 116884770
1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 61287610
2-(3-bromophenyl)-4-methyl-5-pyrrolidin-3-yl-1,3-thiazole
CID 116885080
1-[5-(3-bromophenyl)-1H-imidazol-2-yl]cyclopropane-1-carbonitrile
CID 116881915
1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropan-1-amine
CID 116887417
2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 116885504
2-amino-2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 116886706
2-(3-bromophenyl)-5-methyl-4-thiophen-2-yl-1,3-thiazole
CID 79831085
1-(5-bromo-2-methylphenyl)cyclopropane-1-carbonitrile
CID 83716267
4-(3-bromophenyl)-2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-thiazole
CID 79831802

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile (CID 116886817) is 1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile is Cc1nc(-c2cccc(Br)c2)sc1C1(C#N)CC1.
What is the InChIKey of 1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is CYXZOLRFROZNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c1-9-12(14(8-16)5-6-14)18-13(17-9)10-3-2-4-11(15)7-10/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile?
1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 319.23 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116886817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).