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

C11H14N6O3S2 — CID 648413

IUPACethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2CC)n1
InChIInChI=1S/C11H14N6O3S2/c1-3-17-11(14-15-16-17)22-6-8(18)13-10-12-7(5-21-10)9(19)20-4-2/h5H,3-4,6H2,1-2H3,(H,12,13,18)
InChIKeyLRJQHTVITLSINN-UHFFFAOYSA-N
MW342.41 g/mol
LogP1.06
Rot. Bonds7

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

ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 648413) has the molecular formula C11H14N6O3S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID648413
Molecular FormulaC11H14N6O3S2
Molecular Weight342.41 g/mol
Exact Mass342.06
IUPAC Nameethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2CC)n1
InChIInChI=1S/C11H14N6O3S2/c1-3-17-11(14-15-16-17)22-6-8(18)13-10-12-7(5-21-10)9(19)20-4-2/h5H,3-4,6H2,1-2H3,(H,12,13,18)
InChIKeyLRJQHTVITLSINN-UHFFFAOYSA-N
XLogP1.06
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 51.06
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-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 648413) is ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSc2nnnn2CC)n1.
What is the InChIKey of ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is LRJQHTVITLSINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3S2/c1-3-17-11(14-15-16-17)22-6-8(18)13-10-12-7(5-21-10)9(19)20-4-2/h5H,3-4,6H2,1-2H3,(H,12,13,18).
What are the key properties of ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 342.41 g/mol, XLogP of 1.06, 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-ethyltetrazol-5-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 648413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).