2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C16H18N2O2S — CID 122565779

IUPAC2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(c1cccc(-c2nc(C(=O)O)cs2)c1)N1CCCC1
InChIInChI=1S/C16H18N2O2S/c1-11(18-7-2-3-8-18)12-5-4-6-13(9-12)15-17-14(10-21-15)16(19)20/h4-6,9-11H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyDNFOSDQXGNCIMO-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.67
Rot. Bonds4

About 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 122565779) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID122565779
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(c1cccc(-c2nc(C(=O)O)cs2)c1)N1CCCC1
InChIInChI=1S/C16H18N2O2S/c1-11(18-7-2-3-8-18)12-5-4-6-13(9-12)15-17-14(10-21-15)16(19)20/h4-6,9-11H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyDNFOSDQXGNCIMO-UHFFFAOYSA-N
XLogP3.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140162
N,N-dimethyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine-2-carboxamide
CID 77092102
2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688728
2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 52983591
piperidin-1-yl-[4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenyl]methanone
CID 97438053
1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
CID 122566893
4,6-dimethyl-2-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyridine-3-carboxamide
CID 95125725
methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate
CID 95220274
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridazine-3-carboxylic acid
CID 122559884
3-methyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine
CID 50959459

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 122565779) is 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid is CC(c1cccc(-c2nc(C(=O)O)cs2)c1)N1CCCC1.
What is the InChIKey of 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DNFOSDQXGNCIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11(18-7-2-3-8-18)12-5-4-6-13(9-12)15-17-14(10-21-15)16(19)20/h4-6,9-11H,2-3,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 122565779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).