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

C16H15FN6O3S2 — CID 645205

IUPACethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)n1
InChIInChI=1S/C16H15FN6O3S2/c1-2-26-14(25)7-11-8-27-15(18-11)19-13(24)9-28-16-20-21-22-23(16)12-5-3-10(17)4-6-12/h3-6,8H,2,7,9H2,1H3,(H,18,19,24)
InChIKeyFNHQFOUDGVLGJS-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.09
Rot. Bonds8

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

ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 645205) has the molecular formula C16H15FN6O3S2 and a molecular weight of 422.47 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID645205
Molecular FormulaC16H15FN6O3S2
Molecular Weight422.47 g/mol
Exact Mass422.06
IUPAC Nameethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)n1
InChIInChI=1S/C16H15FN6O3S2/c1-2-26-14(25)7-11-8-27-15(18-11)19-13(24)9-28-16-20-21-22-23(16)12-5-3-10(17)4-6-12/h3-6,8H,2,7,9H2,1H3,(H,18,19,24)
InChIKeyFNHQFOUDGVLGJS-UHFFFAOYSA-N
XLogP2.09
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 645205) is ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is FNHQFOUDGVLGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O3S2/c1-2-26-14(25)7-11-8-27-15(18-11)19-13(24)9-28-16-20-21-22-23(16)12-5-3-10(17)4-6-12/h3-6,8H,2,7,9H2,1H3,(H,18,19,24).
What are the key properties of ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 422.47 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 645205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).