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

C18H15ClN2O2S — CID 1027581

IUPACmethyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1
InChIInChI=1S/C18H15ClN2O2S/c1-11-16(12-3-7-14(19)8-4-12)21-18(24-11)20-15-9-5-13(6-10-15)17(22)23-2/h3-10H,1-2H3,(H,20,21)
InChIKeyVFTSPBIZPXLWMF-UHFFFAOYSA-N
MW358.85 g/mol
LogP5.30
Rot. Bonds4

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

methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 1027581) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
PubChem CID1027581
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Namemethyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1
InChIInChI=1S/C18H15ClN2O2S/c1-11-16(12-3-7-14(19)8-4-12)21-18(24-11)20-15-9-5-13(6-10-15)17(22)23-2/h3-10H,1-2H3,(H,20,21)
InChIKeyVFTSPBIZPXLWMF-UHFFFAOYSA-N
XLogP5.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.85
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate (CID 1027581) is methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1.
What is the InChIKey of methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is VFTSPBIZPXLWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-11-16(12-3-7-14(19)8-4-12)21-18(24-11)20-15-9-5-13(6-10-15)17(22)23-2/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 358.85 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 1027581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).