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

C18H20N6O3S2 — CID 649753

IUPACethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1
InChIInChI=1S/C18H20N6O3S2/c1-3-12-5-7-14(8-6-12)24-18(21-22-23-24)29-11-15(25)20-17-19-13(10-28-17)9-16(26)27-4-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,25)
InChIKeyBJEGVOQCLGEYOM-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.52
Rot. Bonds9

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

ethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 649753) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID649753
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC Nameethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1
InChIInChI=1S/C18H20N6O3S2/c1-3-12-5-7-14(8-6-12)24-18(21-22-23-24)29-11-15(25)20-17-19-13(10-28-17)9-16(26)27-4-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,25)
InChIKeyBJEGVOQCLGEYOM-UHFFFAOYSA-N
XLogP2.52
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.52
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-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 649753) is ethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is BJEGVOQCLGEYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-3-12-5-7-14(8-6-12)24-18(21-22-23-24)29-11-15(25)20-17-19-13(10-28-17)9-16(26)27-4-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,25).
What are the key properties of ethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 432.53 g/mol, XLogP of 2.52, 9 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-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 649753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).