2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

C13H12Br2N2O2S — CID 114360329

IUPAC2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2ncc(Br)cc2Br)sc1C(=O)O
InChIInChI=1S/C13H12Br2N2O2S/c1-6(2)3-9-11(13(18)19)20-12(17-9)10-8(15)4-7(14)5-16-10/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyAGCNQOIRCJENAW-UHFFFAOYSA-N
MW420.13 g/mol
LogP4.63
Rot. Bonds4

About 2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360329) has the molecular formula C13H12Br2N2O2S and a molecular weight of 420.13 g/mol. Its IUPAC name is 2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360329
Molecular FormulaC13H12Br2N2O2S
Molecular Weight420.13 g/mol
Exact Mass417.90
IUPAC Name2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2ncc(Br)cc2Br)sc1C(=O)O
InChIInChI=1S/C13H12Br2N2O2S/c1-6(2)3-9-11(13(18)19)20-12(17-9)10-8(15)4-7(14)5-16-10/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyAGCNQOIRCJENAW-UHFFFAOYSA-N
XLogP4.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368392
2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360497
2-(4-bromo-3-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360511
4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360339
4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920330
4-(2-methylpropyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227048
4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 114360335
2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 107537468
2-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358886
2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360286
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360505
2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 103570071

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 114360329) is 2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(-c2ncc(Br)cc2Br)sc1C(=O)O.
What is the InChIKey of 2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is AGCNQOIRCJENAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S/c1-6(2)3-9-11(13(18)19)20-12(17-9)10-8(15)4-7(14)5-16-10/h4-6H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 420.13 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).