4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid

C10H9BrN2O2S — CID 114604494

IUPAC4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1ncc(Cn2cc(Br)cc2C(=O)O)s1
InChIInChI=1S/C10H9BrN2O2S/c1-6-12-3-8(16-6)5-13-4-7(11)2-9(13)10(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKeyFMGAZALFUNYRSC-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.76
Rot. Bonds3

About 4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid

4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114604494) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is 4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID114604494
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Name4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1ncc(Cn2cc(Br)cc2C(=O)O)s1
InChIInChI=1S/C10H9BrN2O2S/c1-6-12-3-8(16-6)5-13-4-7(11)2-9(13)10(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKeyFMGAZALFUNYRSC-UHFFFAOYSA-N
XLogP2.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid (CID 114604494) is 4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid is Cc1ncc(Cn2cc(Br)cc2C(=O)O)s1.
What is the InChIKey of 4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is FMGAZALFUNYRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c1-6-12-3-8(16-6)5-13-4-7(11)2-9(13)10(14)15/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 301.17 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).