3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid

C25H26Cl2N2O5S — CID 20777316

IUPAC3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1nc(-c2cc(Cl)cc(Cl)c2)sc1C
InChIInChI=1S/C25H26Cl2N2O5S/c1-13(2)34-21(25(31)32)8-15-5-6-20(33-4)17(7-15)12-28-23(30)22-14(3)35-24(29-22)16-9-18(26)11-19(27)10-16/h5-7,9-11,13,21H,8,12H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyCYMGHTAZUXMDTG-UHFFFAOYSA-N
MW537.47 g/mol
LogP5.78
Rot. Bonds10

About 3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 20777316) has the molecular formula C25H26Cl2N2O5S and a molecular weight of 537.47 g/mol. Its IUPAC name is 3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
PubChem CID20777316
Molecular FormulaC25H26Cl2N2O5S
Molecular Weight537.47 g/mol
Exact Mass536.09
IUPAC Name3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1nc(-c2cc(Cl)cc(Cl)c2)sc1C
InChIInChI=1S/C25H26Cl2N2O5S/c1-13(2)34-21(25(31)32)8-15-5-6-20(33-4)17(7-15)12-28-23(30)22-14(3)35-24(29-22)16-9-18(26)11-19(27)10-16/h5-7,9-11,13,21H,8,12H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyCYMGHTAZUXMDTG-UHFFFAOYSA-N
XLogP5.78
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494087
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777309
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777344
3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777285
3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 22494201
3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777264
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene
CID 142055712
3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494080
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid (CID 20777316) is 3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid is COc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1nc(-c2cc(Cl)cc(Cl)c2)sc1C.
What is the InChIKey of 3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is CYMGHTAZUXMDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5S/c1-13(2)34-21(25(31)32)8-15-5-6-20(33-4)17(7-15)12-28-23(30)22-14(3)35-24(29-22)16-9-18(26)11-19(27)10-16/h5-7,9-11,13,21H,8,12H2,1-4H3,(H,28,30)(H,31,32).
What are the key properties of 3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 537.47 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 20777316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).