ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate

C15H17N3O3S2 — CID 7163724

IUPACethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C15H17N3O3S2/c1-3-21-13(20)9-22-8-12(19)16-15-18-17-14(23-15)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18,19)
InChIKeyGGQSPHGSFQRPJC-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.75
Rot. Bonds7

About ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7163724) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
PubChem CID7163724
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Nameethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C15H17N3O3S2/c1-3-21-13(20)9-22-8-12(19)16-15-18-17-14(23-15)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18,19)
InChIKeyGGQSPHGSFQRPJC-UHFFFAOYSA-N
XLogP2.75
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

ethyl 2-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815345
ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163816
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3653279
ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 42757638
1-(4-ethoxyphenyl)-3-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1335320
N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]pentanamide
CID 3471937
2-[(3-methylphenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18081156
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191834
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-naphthalen-2-yloxyacetamide
CID 16813917
N-(3-methylphenyl)-2-[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanylacetamide
CID 78792369
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
CID 16815394
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate (CID 7163724) is ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1nnc(-c2cccc(C)c2)s1.
What is the InChIKey of ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is GGQSPHGSFQRPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-3-21-13(20)9-22-8-12(19)16-15-18-17-14(23-15)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18,19).
What are the key properties of ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 351.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7163724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).