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

C14H17N3O2S2 — CID 2501770

IUPACmethyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(C)C)s2)cc1
InChIInChI=1S/C14H17N3O2S2/c1-9(2)15-13-16-17-14(21-13)20-8-10-4-6-11(7-5-10)12(18)19-3/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyXBBZTJRLJAZZQX-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.44
Rot. Bonds6

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

methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 2501770) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID2501770
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Namemethyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(C)C)s2)cc1
InChIInChI=1S/C14H17N3O2S2/c1-9(2)15-13-16-17-14(21-13)20-8-10-4-6-11(7-5-10)12(18)19-3/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyXBBZTJRLJAZZQX-UHFFFAOYSA-N
XLogP3.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 2501770) is methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(C)C)s2)cc1.
What is the InChIKey of methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is XBBZTJRLJAZZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-9(2)15-13-16-17-14(21-13)20-8-10-4-6-11(7-5-10)12(18)19-3/h4-7,9H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 323.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2501770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).