2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C15H16BrNO3S — CID 20990459

IUPAC2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1Br
InChIInChI=1S/C15H16BrNO3S/c1-3-4-7-20-12-6-5-10(8-11(12)16)14-17-9(2)13(21-14)15(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyDXRGEBFBHUXSLA-UHFFFAOYSA-N
MW370.27 g/mol
LogP4.76
Rot. Bonds6

About 2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 20990459) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID20990459
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1Br
InChIInChI=1S/C15H16BrNO3S/c1-3-4-7-20-12-6-5-10(8-11(12)16)14-17-9(2)13(21-14)15(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyDXRGEBFBHUXSLA-UHFFFAOYSA-N
XLogP4.76
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22685689
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988996
2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965127
2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990695
butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 54588801
2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20984783
2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745237
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988096

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 20990459) is 2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is CCCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DXRGEBFBHUXSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-3-4-7-20-12-6-5-10(8-11(12)16)14-17-9(2)13(21-14)15(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 370.27 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20990459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).