ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate

C19H20N2O3S — CID 126094128

IUPACethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)C[C@]1(c2ccc(OC)cc2)NN=C(c2ccccc2)S1
InChIInChI=1S/C19H20N2O3S/c1-3-24-17(22)13-19(15-9-11-16(23-2)12-10-15)21-20-18(25-19)14-7-5-4-6-8-14/h4-12,21H,3,13H2,1-2H3/t19-/m0/s1
InChIKeyZOGVSGHOIQXUAX-IBGZPJMESA-N
MW356.45 g/mol
LogP3.50
Rot. Bonds6

About ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 126094128) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate
PubChem CID126094128
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Nameethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)C[C@]1(c2ccc(OC)cc2)NN=C(c2ccccc2)S1
InChIInChI=1S/C19H20N2O3S/c1-3-24-17(22)13-19(15-9-11-16(23-2)12-10-15)21-20-18(25-19)14-7-5-4-6-8-14/h4-12,21H,3,13H2,1-2H3/t19-/m0/s1
InChIKeyZOGVSGHOIQXUAX-IBGZPJMESA-N
XLogP3.50
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate (CID 126094128) is ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)C[C@]1(c2ccc(OC)cc2)NN=C(c2ccccc2)S1.
What is the InChIKey of ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is ZOGVSGHOIQXUAX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-24-17(22)13-19(15-9-11-16(23-2)12-10-15)21-20-18(25-19)14-7-5-4-6-8-14/h4-12,21H,3,13H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 356.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-(4-methoxyphenyl)-5-phenyl-3H-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 126094128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).