methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate

C16H18N2O3S — CID 138015450

IUPACmethyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)C(=O)Cc2nc(C)sc2C)cc1
InChIInChI=1S/C16H18N2O3S/c1-10-14(17-11(2)22-10)9-15(19)18(3)13-7-5-12(6-8-13)16(20)21-4/h5-8H,9H2,1-4H3
InChIKeyCJFCFTDXAUPWTF-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.75
Rot. Bonds4

About methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate

methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate (PubChem CID 138015450) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate
PubChem CID138015450
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)C(=O)Cc2nc(C)sc2C)cc1
InChIInChI=1S/C16H18N2O3S/c1-10-14(17-11(2)22-10)9-15(19)18(3)13-7-5-12(6-8-13)16(20)21-4/h5-8H,9H2,1-4H3
InChIKeyCJFCFTDXAUPWTF-UHFFFAOYSA-N
XLogP2.75
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate?
The IUPAC name of methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate (CID 138015450) is methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate is COC(=O)c1ccc(N(C)C(=O)Cc2nc(C)sc2C)cc1.
What is the InChIKey of methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate?
The InChIKey is CJFCFTDXAUPWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10-14(17-11(2)22-10)9-15(19)18(3)13-7-5-12(6-8-13)16(20)21-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate?
methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate has a molecular weight of 318.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate is sourced from PubChem (CID 138015450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).