2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid

C14H12BrNO2S — CID 114360188

IUPAC2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Cc2ccccc2Br)nc1C1CC1
InChIInChI=1S/C14H12BrNO2S/c15-10-4-2-1-3-9(10)7-11-16-12(8-5-6-8)13(19-11)14(17)18/h1-4,8H,5-7H2,(H,17,18)
InChIKeyDCCWLCSIKDFYHL-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.07
Rot. Bonds4

About 2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid

2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114360188) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
PubChem CID114360188
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Cc2ccccc2Br)nc1C1CC1
InChIInChI=1S/C14H12BrNO2S/c15-10-4-2-1-3-9(10)7-11-16-12(8-5-6-8)13(19-11)14(17)18/h1-4,8H,5-7H2,(H,17,18)
InChIKeyDCCWLCSIKDFYHL-UHFFFAOYSA-N
XLogP4.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422776
4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 94970953
4-cyclopropyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226918
2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 114360231
2-(3-bromofuran-2-yl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 106886088
4-cyclopropyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 114360258
2-(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)acetic acid
CID 82436091
4-cyclopropyl-2-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazole-5-carboxylic acid
CID 114360173
2-(3-chlorophenyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 98022837
[2-[(2-bromophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazol-5-yl]methanamine
CID 114361816
4-cyclopropyl-2-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82488839
4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 98028668

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid (CID 114360188) is 2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Cc2ccccc2Br)nc1C1CC1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DCCWLCSIKDFYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-10-4-2-1-3-9(10)7-11-16-12(8-5-6-8)13(19-11)14(17)18/h1-4,8H,5-7H2,(H,17,18).
What are the key properties of 2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 338.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).