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

C12H10N4O2S2 — CID 2473993

IUPAC(4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESN#Cc1ccc(COC(=O)CSc2nnc(N)s2)cc1
InChIInChI=1S/C12H10N4O2S2/c13-5-8-1-3-9(4-2-8)6-18-10(17)7-19-12-16-15-11(14)20-12/h1-4H,6-7H2,(H2,14,15)
InChIKeyPPUGZVKKLJREHN-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.83
Rot. Bonds5

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

(4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (PubChem CID 2473993) has the molecular formula C12H10N4O2S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
PubChem CID2473993
Molecular FormulaC12H10N4O2S2
Molecular Weight306.37 g/mol
Exact Mass306.02
IUPAC Name(4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESN#Cc1ccc(COC(=O)CSc2nnc(N)s2)cc1
InChIInChI=1S/C12H10N4O2S2/c13-5-8-1-3-9(4-2-8)6-18-10(17)7-19-12-16-15-11(14)20-12/h1-4H,6-7H2,(H2,14,15)
InChIKeyPPUGZVKKLJREHN-UHFFFAOYSA-N
XLogP1.83
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Benzyl [(5-amino-1,3,4-thiadiazol-2-yl)thio]acetate
CID 2475399
(4-Fluorophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 2474290
(2-Fluorophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 24079229
4-[(5-Amino-1,3,4-thiadiazol-2-yl)oxymethyl]benzonitrile
CID 169244789
(4-Cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485798
Benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 19199988
Benzyl 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 24077430
[4-[[2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxymethyl]phenyl]methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 24124012
Benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate
CID 106483762
benzyl N-(5-{[(4-cyanophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)carbamate
CID 165928690

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (CID 2473993) is (4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is N#Cc1ccc(COC(=O)CSc2nnc(N)s2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The InChIKey is PPUGZVKKLJREHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S2/c13-5-8-1-3-9(4-2-8)6-18-10(17)7-19-12-16-15-11(14)20-12/h1-4H,6-7H2,(H2,14,15).
What are the key properties of (4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
(4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate has a molecular weight of 306.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2473993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).