ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C16H15FN6O3S2 — CID 3195177

IUPACethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(F)c2)nc1C
InChIInChI=1S/C16H15FN6O3S2/c1-3-26-14(25)13-9(2)18-15(28-13)19-12(24)8-27-16-20-21-22-23(16)11-6-4-5-10(17)7-11/h4-7H,3,8H2,1-2H3,(H,18,19,24)
InChIKeyUJVXZFHULAAIPU-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.47
Rot. Bonds7

About ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3195177) has the molecular formula C16H15FN6O3S2 and a molecular weight of 422.47 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3195177
Molecular FormulaC16H15FN6O3S2
Molecular Weight422.47 g/mol
Exact Mass422.06
IUPAC Nameethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(F)c2)nc1C
InChIInChI=1S/C16H15FN6O3S2/c1-3-26-14(25)13-9(2)18-15(28-13)19-12(24)8-27-16-20-21-22-23(16)11-6-4-5-10(17)7-11/h4-7H,3,8H2,1-2H3,(H,18,19,24)
InChIKeyUJVXZFHULAAIPU-UHFFFAOYSA-N
XLogP2.47
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 3195177) is ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(F)c2)nc1C.
What is the InChIKey of ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UJVXZFHULAAIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O3S2/c1-3-26-14(25)13-9(2)18-15(28-13)19-12(24)8-27-16-20-21-22-23(16)11-6-4-5-10(17)7-11/h4-7H,3,8H2,1-2H3,(H,18,19,24).
What are the key properties of ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 422.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3195177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).