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

C16H14N6O5S2 — CID 3189477

IUPACethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H14N6O5S2/c1-2-25-14(24)10-6-28-15(17-10)18-13(23)7-29-16-19-20-21-22(16)9-3-4-11-12(5-9)27-8-26-11/h3-6H,2,7-8H2,1H3,(H,17,18,23)
InChIKeyMBGJQABDUPGSJJ-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.75
Rot. Bonds7

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

ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 3189477) has the molecular formula C16H14N6O5S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID3189477
Molecular FormulaC16H14N6O5S2
Molecular Weight434.46 g/mol
Exact Mass434.05
IUPAC Nameethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H14N6O5S2/c1-2-25-14(24)10-6-28-15(17-10)18-13(23)7-29-16-19-20-21-22(16)9-3-4-11-12(5-9)27-8-26-11/h3-6H,2,7-8H2,1H3,(H,17,18,23)
InChIKeyMBGJQABDUPGSJJ-UHFFFAOYSA-N
XLogP1.75
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3675330
ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1026786
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175644
N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175687
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175733
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175704
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 3189477) is ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is MBGJQABDUPGSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O5S2/c1-2-25-14(24)10-6-28-15(17-10)18-13(23)7-29-16-19-20-21-22(16)9-3-4-11-12(5-9)27-8-26-11/h3-6H,2,7-8H2,1H3,(H,17,18,23).
What are the key properties of ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 434.46 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3189477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).