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

C15H17N3O3S2 — CID 1401110

IUPACethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSc2ccc(C)cc2)s1
InChIInChI=1S/C15H17N3O3S2/c1-3-21-14(20)8-13-17-18-15(23-13)16-12(19)9-22-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18,19)
InChIKeyXAIBWKKDTSVSEL-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.68
Rot. Bonds7

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

ethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 1401110) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID1401110
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Nameethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSc2ccc(C)cc2)s1
InChIInChI=1S/C15H17N3O3S2/c1-3-21-14(20)8-13-17-18-15(23-13)16-12(19)9-22-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18,19)
InChIKeyXAIBWKKDTSVSEL-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (CID 1401110) is ethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)CSc2ccc(C)cc2)s1.
What is the InChIKey of ethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is XAIBWKKDTSVSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-3-21-14(20)8-13-17-18-15(23-13)16-12(19)9-22-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18,19).
What are the key properties of ethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 351.45 g/mol, XLogP of 2.68, 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-(4-methylphenyl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 1401110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).