2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid

C17H19N3O3S — CID 39159621

IUPAC2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2cccc(NC(=O)CN3CCCC3)c2)n1
InChIInChI=1S/C17H19N3O3S/c21-15(10-20-6-1-2-7-20)18-13-5-3-4-12(8-13)17-19-14(11-24-17)9-16(22)23/h3-5,8,11H,1-2,6-7,9-10H2,(H,18,21)(H,22,23)
InChIKeyYQEJFNFCRPEDHS-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.47
Rot. Bonds6

About 2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39159621) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39159621
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2cccc(NC(=O)CN3CCCC3)c2)n1
InChIInChI=1S/C17H19N3O3S/c21-15(10-20-6-1-2-7-20)18-13-5-3-4-12(8-13)17-19-14(11-24-17)9-16(22)23/h3-5,8,11H,1-2,6-7,9-10H2,(H,18,21)(H,22,23)
InChIKeyYQEJFNFCRPEDHS-UHFFFAOYSA-N
XLogP2.47
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 39159621) is 2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(-c2cccc(NC(=O)CN3CCCC3)c2)n1.
What is the InChIKey of 2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YQEJFNFCRPEDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-15(10-20-6-1-2-7-20)18-13-5-3-4-12(8-13)17-19-14(11-24-17)9-16(22)23/h3-5,8,11H,1-2,6-7,9-10H2,(H,18,21)(H,22,23).
What are the key properties of 2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 345.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39159621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).