1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile

C11H7BrN2S2 — CID 116890793

IUPAC1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2csc(-c3cc(Br)cs3)n2)CC1
InChIInChI=1S/C11H7BrN2S2/c12-7-3-8(15-4-7)10-14-9(5-16-10)11(6-13)1-2-11/h3-5H,1-2H2
InChIKeyAPCPXQGFHQRDPY-UHFFFAOYSA-N
MW311.23 g/mol
LogP4.19
Rot. Bonds2

About 1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile

1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile (PubChem CID 116890793) has the molecular formula C11H7BrN2S2 and a molecular weight of 311.23 g/mol. Its IUPAC name is 1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
PubChem CID116890793
Molecular FormulaC11H7BrN2S2
Molecular Weight311.23 g/mol
Exact Mass309.92
IUPAC Name1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2csc(-c3cc(Br)cs3)n2)CC1
InChIInChI=1S/C11H7BrN2S2/c12-7-3-8(15-4-7)10-14-9(5-16-10)11(6-13)1-2-11/h3-5H,1-2H2
InChIKeyAPCPXQGFHQRDPY-UHFFFAOYSA-N
XLogP4.19
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile
CID 116890948
1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
CID 116890784
1-(2-tert-butyl-1,3-thiazol-4-yl)cyclopropane-1-carbonitrile
CID 116890763
1-(2-pyridin-4-yl-1,3-thiazol-4-yl)cyclobutane-1-carbonitrile
CID 116890963
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile
CID 116891532
1-(2-methyl-1,3-thiazol-4-yl)cyclobutane-1-carbonitrile
CID 116890940
4-(2-bromophenyl)-2-(4-bromothiophen-2-yl)-1,3-thiazole
CID 79831158
1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile
CID 116969424
1-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
CID 166314569
1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858531
1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
CID 116890816
3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile
CID 136988976

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile (CID 116890793) is 1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile is N#CC1(c2csc(-c3cc(Br)cs3)n2)CC1.
What is the InChIKey of 1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile?
The InChIKey is APCPXQGFHQRDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2S2/c12-7-3-8(15-4-7)10-14-9(5-16-10)11(6-13)1-2-11/h3-5H,1-2H2.
What are the key properties of 1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile?
1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile has a molecular weight of 311.23 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116890793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).