ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

C15H17N3O5S — CID 3155161

IUPACethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C15H17N3O5S/c1-4-23-14(20)13(19)16-15-18-17-12(24-15)8-9-5-6-10(21-2)11(7-9)22-3/h5-7H,4,8H2,1-3H3,(H,16,18,19)
InChIKeyVMFLGJQFTVYYBV-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.65
Rot. Bonds6

About ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (PubChem CID 3155161) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
PubChem CID3155161
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Nameethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C15H17N3O5S/c1-4-23-14(20)13(19)16-15-18-17-12(24-15)8-9-5-6-10(21-2)11(7-9)22-3/h5-7H,4,8H2,1-3H3,(H,16,18,19)
InChIKeyVMFLGJQFTVYYBV-UHFFFAOYSA-N
XLogP1.65
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (CID 3155161) is ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is VMFLGJQFTVYYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-4-23-14(20)13(19)16-15-18-17-12(24-15)8-9-5-6-10(21-2)11(7-9)22-3/h5-7H,4,8H2,1-3H3,(H,16,18,19).
What are the key properties of ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 351.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 3155161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).