2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid

C13H15N3O3S — CID 106041465

IUPAC2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
SMILESCc1nc(CCNC(=O)c2cccn2CC(=O)O)cs1
InChIInChI=1S/C13H15N3O3S/c1-9-15-10(8-20-9)4-5-14-13(19)11-3-2-6-16(11)7-12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,14,19)(H,17,18)
InChIKeyHNJJYPGIISQALA-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.31
Rot. Bonds6

About 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid

2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 106041465) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
PubChem CID106041465
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
SMILESCc1nc(CCNC(=O)c2cccn2CC(=O)O)cs1
InChIInChI=1S/C13H15N3O3S/c1-9-15-10(8-20-9)4-5-14-13(19)11-3-2-6-16(11)7-12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,14,19)(H,17,18)
InChIKeyHNJJYPGIISQALA-UHFFFAOYSA-N
XLogP1.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79330519
6-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 103790264
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
CID 80689527
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-1H-imidazole-5-carboxylic acid
CID 106032478
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
2-[2-[(3-amino-3-oxopropyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325586
2-[2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79331330
1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325341
2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 114248465
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 103932658
2-bromo-5-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 103773108
2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30525976

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid (CID 106041465) is 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid is Cc1nc(CCNC(=O)c2cccn2CC(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is HNJJYPGIISQALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9-15-10(8-20-9)4-5-14-13(19)11-3-2-6-16(11)7-12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 106041465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).