ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate

C14H15N3O3S2 — CID 665313

IUPACethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSc2ccccc2)s1
InChIInChI=1S/C14H15N3O3S2/c1-2-20-13(19)8-12-16-17-14(22-12)15-11(18)9-21-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,17,18)
InChIKeyIKRSZAQFMHITKS-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.37
Rot. Bonds7

About ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 665313) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID665313
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Nameethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSc2ccccc2)s1
InChIInChI=1S/C14H15N3O3S2/c1-2-20-13(19)8-12-16-17-14(22-12)15-11(18)9-21-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,17,18)
InChIKeyIKRSZAQFMHITKS-UHFFFAOYSA-N
XLogP2.37
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[5-[[2-(2-fluorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
CID 3721973
ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
CID 75387743
N-[5-[(1-ethylindol-3-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 20933046
ethyl 2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]acetate
CID 3112368
2-phenylsulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 542592
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 4549395
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
2-phenylsulfanyl-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 35523950
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18894676
ethyl 2-[2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2382096
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 16547326
2-anilino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 103607106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate (CID 665313) is ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)CSc2ccccc2)s1.
What is the InChIKey of ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is IKRSZAQFMHITKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-2-20-13(19)8-12-16-17-14(22-12)15-11(18)9-21-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,17,18).
What are the key properties of ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 337.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 665313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).