2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid

C14H14BrNO4S — CID 20990594

IUPAC2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCOc1c(Br)cc(-c2nc(C(=O)O)cs2)cc1OC
InChIInChI=1S/C14H14BrNO4S/c1-3-4-20-12-9(15)5-8(6-11(12)19-2)13-16-10(7-21-13)14(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeySNKUVQBBMQEVTK-UHFFFAOYSA-N
MW372.24 g/mol
LogP4.07
Rot. Bonds6

About 2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid

2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 20990594) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID20990594
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Name2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCOc1c(Br)cc(-c2nc(C(=O)O)cs2)cc1OC
InChIInChI=1S/C14H14BrNO4S/c1-3-4-20-12-9(15)5-8(6-11(12)19-2)13-16-10(7-21-13)14(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeySNKUVQBBMQEVTK-UHFFFAOYSA-N
XLogP4.07
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745239
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
2-[2-(3-bromo-4-ethoxy-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 7745185
2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 4980358
2-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 20986632
2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20994190
2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139876
2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745237
2-(3-methoxy-4-propoxyphenyl)-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 46068006
2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 20991099
2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20984608
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid (CID 20990594) is 2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid is CCCOc1c(Br)cc(-c2nc(C(=O)O)cs2)cc1OC.
What is the InChIKey of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is SNKUVQBBMQEVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-3-4-20-12-9(15)5-8(6-11(12)19-2)13-16-10(7-21-13)14(17)18/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid?
2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 372.24 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 20990594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).