methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate

C20H20N2O2S — CID 1111716

IUPACmethyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)cc1
InChIInChI=1S/C20H20N2O2S/c1-12-5-6-16(11-13(12)2)18-14(3)25-20(22-18)21-17-9-7-15(8-10-17)19(23)24-4/h5-11H,1-4H3,(H,21,22)
InChIKeyGYTBNRHYZCTSKA-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.27
Rot. Bonds4

About methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate

methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 1111716) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
PubChem CID1111716
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Namemethyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)cc1
InChIInChI=1S/C20H20N2O2S/c1-12-5-6-16(11-13(12)2)18-14(3)25-20(22-18)21-17-9-7-15(8-10-17)19(23)24-4/h5-11H,1-4H3,(H,21,22)
InChIKeyGYTBNRHYZCTSKA-UHFFFAOYSA-N
XLogP5.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid
CID 780810
methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 126050772
N-(4-bromophenyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 126054464
N-(3,5-dichlorophenyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 126055578
1-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 58465398
4-(3,4-dimethylphenyl)-5-methyl-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 126052604
4-(3,4-dichlorophenyl)-N-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 23882311
4-(3,4-dimethylphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 126060767
4-(3,4-dichlorophenyl)-5-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 126050050
4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid
CID 21058801
methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate
CID 1111719
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate (CID 1111716) is methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)cc1.
What is the InChIKey of methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is GYTBNRHYZCTSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-12-5-6-16(11-13(12)2)18-14(3)25-20(22-18)21-17-9-7-15(8-10-17)19(23)24-4/h5-11H,1-4H3,(H,21,22).
What are the key properties of methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 352.46 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 1111716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).