methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C16H17N3O4S2 — CID 2120394

IUPACmethyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)[C@@H]3CCCO3)s2)cc1
InChIInChI=1S/C16H17N3O4S2/c1-22-14(21)11-6-4-10(5-7-11)9-24-16-19-18-15(25-16)17-13(20)12-3-2-8-23-12/h4-7,12H,2-3,8-9H2,1H3,(H,17,18,20)/t12-/m0/s1
InChIKeyGJFKXYXDBUDLBZ-LBPRGKRZSA-N
MW379.46 g/mol
LogP2.73
Rot. Bonds6

About methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 2120394) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID2120394
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Namemethyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)[C@@H]3CCCO3)s2)cc1
InChIInChI=1S/C16H17N3O4S2/c1-22-14(21)11-6-4-10(5-7-11)9-24-16-19-18-15(25-16)17-13(20)12-3-2-8-23-12/h4-7,12H,2-3,8-9H2,1H3,(H,17,18,20)/t12-/m0/s1
InChIKeyGJFKXYXDBUDLBZ-LBPRGKRZSA-N
XLogP2.73
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

(2R)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 41047629
methyl 4-[[5-(cyclohexanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4989089
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2412832
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 52988728
methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812447
methyl 4-[[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7729214
methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 50935633
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
methyl 4-[[5-[(3-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944051
methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 1086797
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 2120394) is methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=O)[C@@H]3CCCO3)s2)cc1.
What is the InChIKey of methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is GJFKXYXDBUDLBZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-22-14(21)11-6-4-10(5-7-11)9-24-16-19-18-15(25-16)17-13(20)12-3-2-8-23-12/h4-7,12H,2-3,8-9H2,1H3,(H,17,18,20)/t12-/m0/s1.
What are the key properties of methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 379.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2120394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).