ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate

C12H13N3O2S2 — CID 977678

IUPACethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nnc(N)s2)cc1
InChIInChI=1S/C12H13N3O2S2/c1-2-17-10(16)9-5-3-8(4-6-9)7-18-12-15-14-11(13)19-12/h3-6H,2,7H2,1H3,(H2,13,14)
InChIKeyYHOZDUYHFDONGD-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.59
Rot. Bonds5

About ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate

ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 977678) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID977678
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Nameethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nnc(N)s2)cc1
InChIInChI=1S/C12H13N3O2S2/c1-2-17-10(16)9-5-3-8(4-6-9)7-18-12-15-14-11(13)19-12/h3-6H,2,7H2,1H3,(H2,13,14)
InChIKeyYHOZDUYHFDONGD-UHFFFAOYSA-N
XLogP2.59
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 4-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
CID 701100
Methyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
CID 2384734
Phenacyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 2474469
4-{[(5-Amino-1,3,4-thiadiazol-2-yl)thio]methyl}benzoic acid
CID 585482
Methyl 4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2501770
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
methyl (E)-2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 16128211
Ethyl [(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl](phenyl)acetate
CID 24321629
(2-Fluorophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 24079229
Methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-fluorobenzoate
CID 60248832
Methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
CID 103749273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (CID 977678) is ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is CCOC(=O)c1ccc(CSc2nnc(N)s2)cc1.
What is the InChIKey of ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is YHOZDUYHFDONGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-2-17-10(16)9-5-3-8(4-6-9)7-18-12-15-14-11(13)19-12/h3-6H,2,7H2,1H3,(H2,13,14).
What are the key properties of ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 295.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 977678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).