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

C10H8N3O2S2- — CID 7065834

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESNc1nnc(SCc2ccc(C(=O)[O-])cc2)s1
InChIInChI=1S/C10H9N3O2S2/c11-9-12-13-10(17-9)16-5-6-1-3-7(4-2-6)8(14)15/h1-4H,5H2,(H2,11,12)(H,14,15)/p-1
InChIKeyQJKNFSPAYVEYDX-UHFFFAOYSA-M
MW266.33 g/mol
LogP0.78
Rot. Bonds4

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

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 7065834) has the molecular formula C10H8N3O2S2- and a molecular weight of 266.33 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID7065834
Molecular FormulaC10H8N3O2S2-
Molecular Weight266.33 g/mol
Exact Mass266.01
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESNc1nnc(SCc2ccc(C(=O)[O-])cc2)s1
InChIInChI=1S/C10H9N3O2S2/c11-9-12-13-10(17-9)16-5-6-1-3-7(4-2-6)8(14)15/h1-4H,5H2,(H2,11,12)(H,14,15)/p-1
InChIKeyQJKNFSPAYVEYDX-UHFFFAOYSA-M
XLogP0.78
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7760139
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2,4-dimethylphenyl)benzamide
CID 980257
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 72713921
5-(furan-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 83172117
6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909660
5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47500614
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone
CID 7760132
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23830012
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde
CID 9430122
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-methylphenyl)benzamide
CID 141362947
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (CID 7065834) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is Nc1nnc(SCc2ccc(C(=O)[O-])cc2)s1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is QJKNFSPAYVEYDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9N3O2S2/c11-9-12-13-10(17-9)16-5-6-1-3-7(4-2-6)8(14)15/h1-4H,5H2,(H2,11,12)(H,14,15)/p-1.
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 266.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7065834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).