2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole

C15H12BrNS — CID 139773659

IUPAC2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole
SMILESBrc1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C15H12BrNS/c16-13-6-1-3-11(9-13)7-8-15-17-14(10-18-15)12-4-2-5-12/h1,3,6,9-10,12H,2,4-5H2
InChIKeySKYVQRGAVRTZIL-UHFFFAOYSA-N
MW318.24 g/mol
LogP4.57
Rot. Bonds1

About 2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole

2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole (PubChem CID 139773659) has the molecular formula C15H12BrNS and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole
PubChem CID139773659
Molecular FormulaC15H12BrNS
Molecular Weight318.24 g/mol
Exact Mass316.99
IUPAC Name2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole
SMILESBrc1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C15H12BrNS/c16-13-6-1-3-11(9-13)7-8-15-17-14(10-18-15)12-4-2-5-12/h1,3,6,9-10,12H,2,4-5H2
InChIKeySKYVQRGAVRTZIL-UHFFFAOYSA-N
XLogP4.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 139773648
4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline
CID 139773999
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773649
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one
CID 139773867
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate
CID 139773533
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773937
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773557
5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773546
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773731
2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid
CID 139773908
2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole
CID 139773729
4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole
CID 139773895

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole?
The IUPAC name of 2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole (CID 139773659) is 2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole.
What is the SMILES notation for 2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole?
The canonical SMILES for 2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole is Brc1cccc(C#Cc2nc(C3CCC3)cs2)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole?
The InChIKey is SKYVQRGAVRTZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNS/c16-13-6-1-3-11(9-13)7-8-15-17-14(10-18-15)12-4-2-5-12/h1,3,6,9-10,12H,2,4-5H2.
What are the key properties of 2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole?
2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole has a molecular weight of 318.24 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole is sourced from PubChem (CID 139773659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).