methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate

C21H22N2O2S — CID 89404126

IUPACmethyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cc2cc(C)c(N)cc2C)nc1-c1ccc(C)cc1
InChIInChI=1S/C21H22N2O2S/c1-12-5-7-15(8-6-12)19-20(21(24)25-4)26-18(23-19)11-16-9-14(3)17(22)10-13(16)2/h5-10H,11,22H2,1-4H3
InChIKeyFHYOTXSJWBYUGJ-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.69
Rot. Bonds4

About methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate

methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 89404126) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate
PubChem CID89404126
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Namemethyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cc2cc(C)c(N)cc2C)nc1-c1ccc(C)cc1
InChIInChI=1S/C21H22N2O2S/c1-12-5-7-15(8-6-12)19-20(21(24)25-4)26-18(23-19)11-16-9-14(3)17(22)10-13(16)2/h5-10H,11,22H2,1-4H3
InChIKeyFHYOTXSJWBYUGJ-UHFFFAOYSA-N
XLogP4.69
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate (CID 89404126) is methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Cc2cc(C)c(N)cc2C)nc1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is FHYOTXSJWBYUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-12-5-7-15(8-6-12)19-20(21(24)25-4)26-18(23-19)11-16-9-14(3)17(22)10-13(16)2/h5-10H,11,22H2,1-4H3.
What are the key properties of methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate?
methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 366.49 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 89404126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).