ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate

C18H23N3O4S — CID 66881518

IUPACethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)c1ccc(-c2nnc(C)s2)cc1C
InChIInChI=1S/C18H23N3O4S/c1-5-24-16(22)10-21(11-17(23)25-6-2)15-8-7-14(9-12(15)3)18-20-19-13(4)26-18/h7-9H,5-6,10-11H2,1-4H3
InChIKeyBLGCGLSFQGNRLG-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.75
Rot. Bonds8

About ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate

ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate (PubChem CID 66881518) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate
PubChem CID66881518
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nameethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)c1ccc(-c2nnc(C)s2)cc1C
InChIInChI=1S/C18H23N3O4S/c1-5-24-16(22)10-21(11-17(23)25-6-2)15-8-7-14(9-12(15)3)18-20-19-13(4)26-18/h7-9H,5-6,10-11H2,1-4H3
InChIKeyBLGCGLSFQGNRLG-UHFFFAOYSA-N
XLogP2.75
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate?
The IUPAC name of ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate (CID 66881518) is ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate.
What is the SMILES notation for ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate?
The canonical SMILES for ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate is CCOC(=O)CN(CC(=O)OCC)c1ccc(-c2nnc(C)s2)cc1C.
What is the InChIKey of ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate?
The InChIKey is BLGCGLSFQGNRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-5-24-16(22)10-21(11-17(23)25-6-2)15-8-7-14(9-12(15)3)18-20-19-13(4)26-18/h7-9H,5-6,10-11H2,1-4H3.
What are the key properties of ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate?
ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate has a molecular weight of 377.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate is sourced from PubChem (CID 66881518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).