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

C23H22ClN3O4S — CID 57399559

IUPAC3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CN(c2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C23H22ClN3O4S/c1-14-20(32-22(26-14)15-5-7-17(24)8-6-15)21(28)25-12-19-13-27(9-10-31-19)18-4-2-3-16(11-18)23(29)30/h2-8,11,19H,9-10,12-13H2,1H3,(H,25,28)(H,29,30)
InChIKeyXNEFKBAVEVBCFU-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.11
Rot. Bonds6

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

3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid (PubChem CID 57399559) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid
PubChem CID57399559
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CN(c2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C23H22ClN3O4S/c1-14-20(32-22(26-14)15-5-7-17(24)8-6-15)21(28)25-12-19-13-27(9-10-31-19)18-4-2-3-16(11-18)23(29)30/h2-8,11,19H,9-10,12-13H2,1H3,(H,25,28)(H,29,30)
InChIKeyXNEFKBAVEVBCFU-UHFFFAOYSA-N
XLogP4.11
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid?
The IUPAC name of 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid (CID 57399559) is 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CN(c2cccc(C(=O)O)c2)CCO1.
What is the InChIKey of 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid?
The InChIKey is XNEFKBAVEVBCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-14-20(32-22(26-14)15-5-7-17(24)8-6-15)21(28)25-12-19-13-27(9-10-31-19)18-4-2-3-16(11-18)23(29)30/h2-8,11,19H,9-10,12-13H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid?
3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid has a molecular weight of 471.97 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoic acid is sourced from PubChem (CID 57399559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).