2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid

C14H17N3O3S — CID 79322066

IUPAC2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESCC(C)(C)c1csc(NC(=O)c2cccn2CC(=O)O)n1
InChIInChI=1S/C14H17N3O3S/c1-14(2,3)10-8-21-13(15-10)16-12(20)9-5-4-6-17(9)7-11(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H,15,16,20)
InChIKeyBMNZGKZECZTHFW-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.58
Rot. Bonds4

About 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 79322066) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID79322066
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESCC(C)(C)c1csc(NC(=O)c2cccn2CC(=O)O)n1
InChIInChI=1S/C14H17N3O3S/c1-14(2,3)10-8-21-13(15-10)16-12(20)9-5-4-6-17(9)7-11(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H,15,16,20)
InChIKeyBMNZGKZECZTHFW-UHFFFAOYSA-N
XLogP2.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid (CID 79322066) is 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid is CC(C)(C)c1csc(NC(=O)c2cccn2CC(=O)O)n1.
What is the InChIKey of 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is BMNZGKZECZTHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-14(2,3)10-8-21-13(15-10)16-12(20)9-5-4-6-17(9)7-11(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H,15,16,20).
What are the key properties of 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 307.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79322066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).