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

C20H18N2O3S — CID 5079362

IUPACmethyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1
InChIInChI=1S/C20H18N2O3S/c1-12-4-9-16(13(2)10-12)17-11-26-20(21-17)22-18(23)14-5-7-15(8-6-14)19(24)25-3/h4-11H,1-3H3,(H,21,22,23)
InChIKeyFOURCTSEAMZULG-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.47
Rot. Bonds4

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

methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate (PubChem CID 5079362) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
PubChem CID5079362
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namemethyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1
InChIInChI=1S/C20H18N2O3S/c1-12-4-9-16(13(2)10-12)17-11-26-20(21-17)22-18(23)14-5-7-15(8-6-14)19(24)25-3/h4-11H,1-3H3,(H,21,22,23)
InChIKeyFOURCTSEAMZULG-UHFFFAOYSA-N
XLogP4.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate (CID 5079362) is methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1.
What is the InChIKey of methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The InChIKey is FOURCTSEAMZULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12-4-9-16(13(2)10-12)17-11-26-20(21-17)22-18(23)14-5-7-15(8-6-14)19(24)25-3/h4-11H,1-3H3,(H,21,22,23).
What are the key properties of methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate has a molecular weight of 366.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 5079362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).