methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

C15H15N7O3S2 — CID 3189409

IUPACmethyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCCc1nnc(NC(=O)CSc2nnnn2-c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C15H15N7O3S2/c1-3-12-17-18-14(27-12)16-11(23)8-26-15-19-20-21-22(15)10-6-4-9(5-7-10)13(24)25-2/h4-7H,3,8H2,1-2H3,(H,16,18,23)
InChIKeyOBUSYNOHJUPZDG-UHFFFAOYSA-N
MW405.47 g/mol
LogP1.59
Rot. Bonds7

About methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 3189409) has the molecular formula C15H15N7O3S2 and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID3189409
Molecular FormulaC15H15N7O3S2
Molecular Weight405.47 g/mol
Exact Mass405.07
IUPAC Namemethyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCCc1nnc(NC(=O)CSc2nnnn2-c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C15H15N7O3S2/c1-3-12-17-18-14(27-12)16-11(23)8-26-15-19-20-21-22(15)10-6-4-9(5-7-10)13(24)25-2/h4-7H,3,8H2,1-2H3,(H,16,18,23)
InChIKeyOBUSYNOHJUPZDG-UHFFFAOYSA-N
XLogP1.59
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 1175411
methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 1175830
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 718204
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9458997
ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3675330
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2610128
2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanyl-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 1405224
methyl 4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1037954
methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate
CID 8827574
methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1405221

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (CID 3189409) is methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is CCc1nnc(NC(=O)CSc2nnnn2-c2ccc(C(=O)OC)cc2)s1.
What is the InChIKey of methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is OBUSYNOHJUPZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O3S2/c1-3-12-17-18-14(27-12)16-11(23)8-26-15-19-20-21-22(15)10-6-4-9(5-7-10)13(24)25-2/h4-7H,3,8H2,1-2H3,(H,16,18,23).
What are the key properties of methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate has a molecular weight of 405.47 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 3189409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).