4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

C15H11BrN2O2S — CID 79690281

IUPAC4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(Cc3ccccc3Br)n2)c[nH]1
InChIInChI=1S/C15H11BrN2O2S/c16-11-4-2-1-3-9(11)6-14-18-13(8-21-14)10-5-12(15(19)20)17-7-10/h1-5,7-8,17H,6H2,(H,19,20)
InChIKeyYFFVDISFWSXJNM-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.19
Rot. Bonds4

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

4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 79690281) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID79690281
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(Cc3ccccc3Br)n2)c[nH]1
InChIInChI=1S/C15H11BrN2O2S/c16-11-4-2-1-3-9(11)6-14-18-13(8-21-14)10-5-12(15(19)20)17-7-10/h1-5,7-8,17H,6H2,(H,19,20)
InChIKeyYFFVDISFWSXJNM-UHFFFAOYSA-N
XLogP4.19
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79691803
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 112723241
4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 16780334
4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 79690297
4-[2-(2-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 107924380
4-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 114896294
2-[(2-bromophenyl)methyl]-1,3-thiazol-4-ol
CID 130501496
4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 79692348
4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 80611927
4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79689935
5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115093063
[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 24512255

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 79690281) is 4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2csc(Cc3ccccc3Br)n2)c[nH]1.
What is the InChIKey of 4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is YFFVDISFWSXJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c16-11-4-2-1-3-9(11)6-14-18-13(8-21-14)10-5-12(15(19)20)17-7-10/h1-5,7-8,17H,6H2,(H,19,20).
What are the key properties of 4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 363.24 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79690281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).