methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C15H18N2O2S2 — CID 127046588

IUPACmethyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C15H18N2O2S2/c1-15(2,3)11-7-5-10(6-8-11)13-16-17-14(21-13)20-9-12(18)19-4/h5-8H,9H2,1-4H3
InChIKeyFYWNAAMCISJYMR-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.77
Rot. Bonds4

About methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 127046588) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID127046588
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Namemethyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C15H18N2O2S2/c1-15(2,3)11-7-5-10(6-8-11)13-16-17-14(21-13)20-9-12(18)19-4/h5-8H,9H2,1-4H3
InChIKeyFYWNAAMCISJYMR-UHFFFAOYSA-N
XLogP3.77
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 127046588) is methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is FYWNAAMCISJYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-15(2,3)11-7-5-10(6-8-11)13-16-17-14(21-13)20-9-12(18)19-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 322.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 127046588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).