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

C14H12BrNO2S — CID 116967030

IUPAC1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2nc(-c3ccc(Br)cc3)cs2)CCC1
InChIInChI=1S/C14H12BrNO2S/c15-10-4-2-9(3-5-10)11-8-19-12(16-11)14(13(17)18)6-1-7-14/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyRDIWFXLBZNYKDM-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.08
Rot. Bonds3

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

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid (PubChem CID 116967030) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid
PubChem CID116967030
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2nc(-c3ccc(Br)cc3)cs2)CCC1
InChIInChI=1S/C14H12BrNO2S/c15-10-4-2-9(3-5-10)11-8-19-12(16-11)14(13(17)18)6-1-7-14/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyRDIWFXLBZNYKDM-UHFFFAOYSA-N
XLogP4.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 119266416
1-[4-(oxan-4-yl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid
CID 116967040
2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid
CID 82673904
ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate
CID 86618583
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1225742
1-(5-bromo-2-pyridinyl)cyclobutane-1-carboxylic acid
CID 67973232
4-[4-(4-bromophenyl)phenyl]-1,3-thiazol-2-amine
CID 2756846
1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]cyclopropan-1-amine
CID 134081875
1-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 46907737
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4617531
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
1-(4-phenyl-1,3-thiazol-2-yl)cyclohexan-1-amine
CID 61338251

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid (CID 116967030) is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2nc(-c3ccc(Br)cc3)cs2)CCC1.
What is the InChIKey of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid?
The InChIKey is RDIWFXLBZNYKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-10-4-2-9(3-5-10)11-8-19-12(16-11)14(13(17)18)6-1-7-14/h2-5,8H,1,6-7H2,(H,17,18).
What are the key properties of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid?
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid has a molecular weight of 338.23 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116967030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).