ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate

C20H20N2O2S — CID 52904897

IUPACethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cccc(CN(C)c3ccccc3)c2)n1
InChIInChI=1S/C20H20N2O2S/c1-3-24-20(23)18-14-25-19(21-18)16-9-7-8-15(12-16)13-22(2)17-10-5-4-6-11-17/h4-12,14H,3,13H2,1-2H3
InChIKeyOMIVGOCMRNVQDI-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.62
Rot. Bonds6

About ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 52904897) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate
PubChem CID52904897
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Nameethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cccc(CN(C)c3ccccc3)c2)n1
InChIInChI=1S/C20H20N2O2S/c1-3-24-20(23)18-14-25-19(21-18)16-9-7-8-15(12-16)13-22(2)17-10-5-4-6-11-17/h4-12,14H,3,13H2,1-2H3
InChIKeyOMIVGOCMRNVQDI-UHFFFAOYSA-N
XLogP4.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate (CID 52904897) is ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2cccc(CN(C)c3ccccc3)c2)n1.
What is the InChIKey of ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OMIVGOCMRNVQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-3-24-20(23)18-14-25-19(21-18)16-9-7-8-15(12-16)13-22(2)17-10-5-4-6-11-17/h4-12,14H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 52904897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).