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

C13H16N2O2S — CID 55174824

IUPAC2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid
SMILESCc1csc(CCn2c(C)cc(C(=O)O)c2C)n1
InChIInChI=1S/C13H16N2O2S/c1-8-7-18-12(14-8)4-5-15-9(2)6-11(10(15)3)13(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyYFPABKPBDNUCJW-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.81
Rot. Bonds4

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

2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid (PubChem CID 55174824) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid
PubChem CID55174824
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid
SMILESCc1csc(CCn2c(C)cc(C(=O)O)c2C)n1
InChIInChI=1S/C13H16N2O2S/c1-8-7-18-12(14-8)4-5-15-9(2)6-11(10(15)3)13(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyYFPABKPBDNUCJW-UHFFFAOYSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid (CID 55174824) is 2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid is Cc1csc(CCn2c(C)cc(C(=O)O)c2C)n1.
What is the InChIKey of 2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid?
The InChIKey is YFPABKPBDNUCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8-7-18-12(14-8)4-5-15-9(2)6-11(10(15)3)13(16)17/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 55174824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).