ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

C16H16N6O4S2 — CID 3664697

IUPACethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n1
InChIInChI=1S/C16H16N6O4S2/c1-2-26-14(25)7-10-8-27-15(17-10)18-13(24)9-28-16-19-20-21-22(16)11-3-5-12(23)6-4-11/h3-6,8,23H,2,7,9H2,1H3,(H,17,18,24)
InChIKeyXDAZGUNNOHKHKZ-UHFFFAOYSA-N
MW420.48 g/mol
LogP1.66
Rot. Bonds8

About ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 3664697) has the molecular formula C16H16N6O4S2 and a molecular weight of 420.48 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID3664697
Molecular FormulaC16H16N6O4S2
Molecular Weight420.48 g/mol
Exact Mass420.07
IUPAC Nameethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n1
InChIInChI=1S/C16H16N6O4S2/c1-2-26-14(25)7-10-8-27-15(17-10)18-13(24)9-28-16-19-20-21-22(16)11-3-5-12(23)6-4-11/h3-6,8,23H,2,7,9H2,1H3,(H,17,18,24)
InChIKeyXDAZGUNNOHKHKZ-UHFFFAOYSA-N
XLogP1.66
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 3664697) is ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is XDAZGUNNOHKHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S2/c1-2-26-14(25)7-10-8-27-15(17-10)18-13(24)9-28-16-19-20-21-22(16)11-3-5-12(23)6-4-11/h3-6,8,23H,2,7,9H2,1H3,(H,17,18,24).
What are the key properties of ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 420.48 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3664697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).