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

C16H16N6O3S2 — CID 2171196

IUPACethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)nc1C
InChIInChI=1S/C16H16N6O3S2/c1-3-25-14(24)13-10(2)17-15(27-13)18-12(23)9-26-16-19-20-21-22(16)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,18,23)
InChIKeyGUAPUFQMPXGYKR-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.33
Rot. Bonds7

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

ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 2171196) has the molecular formula C16H16N6O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID2171196
Molecular FormulaC16H16N6O3S2
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC Nameethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)nc1C
InChIInChI=1S/C16H16N6O3S2/c1-3-25-14(24)13-10(2)17-15(27-13)18-12(23)9-26-16-19-20-21-22(16)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,18,23)
InChIKeyGUAPUFQMPXGYKR-UHFFFAOYSA-N
XLogP2.33
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (CID 2171196) is ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is GUAPUFQMPXGYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S2/c1-3-25-14(24)13-10(2)17-15(27-13)18-12(23)9-26-16-19-20-21-22(16)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,18,23).
What are the key properties of ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2171196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).