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

C20H20N2O2S — CID 1111717

IUPACmethyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate
SMILESCCCc1sc(Nc2ccc(C(=O)OC)cc2)nc1-c1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-3-7-17-18(14-8-5-4-6-9-14)22-20(25-17)21-16-12-10-15(11-13-16)19(23)24-2/h4-6,8-13H,3,7H2,1-2H3,(H,21,22)
InChIKeyWIUMYBQBAJVRLN-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.29
Rot. Bonds6

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

methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate (PubChem CID 1111717) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate
PubChem CID1111717
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Namemethyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate
SMILESCCCc1sc(Nc2ccc(C(=O)OC)cc2)nc1-c1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-3-7-17-18(14-8-5-4-6-9-14)22-20(25-17)21-16-12-10-15(11-13-16)19(23)24-2/h4-6,8-13H,3,7H2,1-2H3,(H,21,22)
InChIKeyWIUMYBQBAJVRLN-UHFFFAOYSA-N
XLogP5.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate
CID 1111719
4-tert-butyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4061770
2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
2-[4-(4-methoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetic acid
CID 3145343
2-phenoxy-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]acetamide
CID 3568889
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-[5-(2-methoxy-2-oxoethyl)-4-phenyl-1,3-thiazol-2-yl]benzoate
CID 1472843
4-methyl-N-[4-(4-methylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 1338053
2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 23913706
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
CID 4547091
methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 1111716
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4285896

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate (CID 1111717) is methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate is CCCc1sc(Nc2ccc(C(=O)OC)cc2)nc1-c1ccccc1.
What is the InChIKey of methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate?
The InChIKey is WIUMYBQBAJVRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-3-7-17-18(14-8-5-4-6-9-14)22-20(25-17)21-16-12-10-15(11-13-16)19(23)24-2/h4-6,8-13H,3,7H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate?
methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate has a molecular weight of 352.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate is sourced from PubChem (CID 1111717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).