2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid

C19H19N3O4S — CID 136959820

IUPAC2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid
SMILESCCn1ccc(C(=O)O)c1-c1nc(-c2ccc(O)cc2)sc1CCC(N)=O
InChIInChI=1S/C19H19N3O4S/c1-2-22-10-9-13(19(25)26)17(22)16-14(7-8-15(20)24)27-18(21-16)11-3-5-12(23)6-4-11/h3-6,9-10,23H,2,7-8H2,1H3,(H2,20,24)(H,25,26)
InChIKeyBYDYXJSMRCLSKD-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.12
Rot. Bonds7

About 2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid

2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid (PubChem CID 136959820) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid
PubChem CID136959820
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid
SMILESCCn1ccc(C(=O)O)c1-c1nc(-c2ccc(O)cc2)sc1CCC(N)=O
InChIInChI=1S/C19H19N3O4S/c1-2-22-10-9-13(19(25)26)17(22)16-14(7-8-15(20)24)27-18(21-16)11-3-5-12(23)6-4-11/h3-6,9-10,23H,2,7-8H2,1H3,(H2,20,24)(H,25,26)
InChIKeyBYDYXJSMRCLSKD-UHFFFAOYSA-N
XLogP3.12
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic 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-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid (CID 136959820) is 2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid is CCn1ccc(C(=O)O)c1-c1nc(-c2ccc(O)cc2)sc1CCC(N)=O.
What is the InChIKey of 2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid?
The InChIKey is BYDYXJSMRCLSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-2-22-10-9-13(19(25)26)17(22)16-14(7-8-15(20)24)27-18(21-16)11-3-5-12(23)6-4-11/h3-6,9-10,23H,2,7-8H2,1H3,(H2,20,24)(H,25,26).
What are the key properties of 2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid?
2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid has a molecular weight of 385.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-amino-3-oxopropyl)-2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1-ethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 136959820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).