3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid

C23H22ClN3O3S — CID 57394349

IUPAC3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H22ClN3O3S/c1-14-20(31-22(26-14)16-5-7-18(24)8-6-16)21(28)25-12-15-9-10-27(13-15)19-4-2-3-17(11-19)23(29)30/h2-8,11,15H,9-10,12-13H2,1H3,(H,25,28)(H,29,30)
InChIKeyXFLILJZIWPNEBO-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.73
Rot. Bonds6

About 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid

3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 57394349) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid
PubChem CID57394349
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H22ClN3O3S/c1-14-20(31-22(26-14)16-5-7-18(24)8-6-16)21(28)25-12-15-9-10-27(13-15)19-4-2-3-17(11-19)23(29)30/h2-8,11,15H,9-10,12-13H2,1H3,(H,25,28)(H,29,30)
InChIKeyXFLILJZIWPNEBO-UHFFFAOYSA-N
XLogP4.73
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid (CID 57394349) is 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCN(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is XFLILJZIWPNEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-14-20(31-22(26-14)16-5-7-18(24)8-6-16)21(28)25-12-15-9-10-27(13-15)19-4-2-3-17(11-19)23(29)30/h2-8,11,15H,9-10,12-13H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid?
3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 455.97 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 57394349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).