methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C16H15N3O3S2 — CID 51289568

IUPACmethyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(NCc3ccco3)s2)c1
InChIInChI=1S/C16H15N3O3S2/c1-21-14(20)12-5-2-4-11(8-12)10-23-16-19-18-15(24-16)17-9-13-6-3-7-22-13/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyYAANDHWIDHUALU-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.82
Rot. Bonds7

About methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 51289568) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID51289568
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Namemethyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(NCc3ccco3)s2)c1
InChIInChI=1S/C16H15N3O3S2/c1-21-14(20)12-5-2-4-11(8-12)10-23-16-19-18-15(24-16)17-9-13-6-3-7-22-13/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyYAANDHWIDHUALU-UHFFFAOYSA-N
XLogP3.82
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 26027276
N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55882785
methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 27789974
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N'-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 40674283
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 30011608
2-[[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 8542146
N-(furan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 26027980
N-benzyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51280035
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 78651007
methyl 3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78797562
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
CID 51210249

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 51289568) is methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nnc(NCc3ccco3)s2)c1.
What is the InChIKey of methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is YAANDHWIDHUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-21-14(20)12-5-2-4-11(8-12)10-23-16-19-18-15(24-16)17-9-13-6-3-7-22-13/h2-8H,9-10H2,1H3,(H,17,18).
What are the key properties of methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 361.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 51289568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).