1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile

C14H11BrN2S — CID 116890948

IUPAC1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2csc(-c3ccc(Br)cc3)n2)CCC1
InChIInChI=1S/C14H11BrN2S/c15-11-4-2-10(3-5-11)13-17-12(8-18-13)14(9-16)6-1-7-14/h2-5,8H,1,6-7H2
InChIKeyXTSJVHWFXIQGIU-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.52
Rot. Bonds2

About 1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile

1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile (PubChem CID 116890948) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile
PubChem CID116890948
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2csc(-c3ccc(Br)cc3)n2)CCC1
InChIInChI=1S/C14H11BrN2S/c15-11-4-2-10(3-5-11)13-17-12(8-18-13)14(9-16)6-1-7-14/h2-5,8H,1,6-7H2
InChIKeyXTSJVHWFXIQGIU-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile (CID 116890948) is 1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile is N#CC1(c2csc(-c3ccc(Br)cc3)n2)CCC1.
What is the InChIKey of 1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile?
The InChIKey is XTSJVHWFXIQGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c15-11-4-2-10(3-5-11)13-17-12(8-18-13)14(9-16)6-1-7-14/h2-5,8H,1,6-7H2.
What are the key properties of 1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile?
1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile has a molecular weight of 319.23 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116890948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).