1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide

C11H14IN3O2S — CID 18527409

IUPAC1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide
SMILESCOc1ccc(C2SC(N)=NN2C(C)=O)cc1.I
InChIInChI=1S/C11H13N3O2S.HI/c1-7(15)14-10(17-11(12)13-14)8-3-5-9(16-2)6-4-8;/h3-6,10H,1-2H3,(H2,12,13);1H
InChIKeyDVASFXBSEAHXMF-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.14
Rot. Bonds2

About 1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide

1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide (PubChem CID 18527409) has the molecular formula C11H14IN3O2S and a molecular weight of 379.22 g/mol. Its IUPAC name is 1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide.

Molecular Properties

Compound Name1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide
PubChem CID18527409
Molecular FormulaC11H14IN3O2S
Molecular Weight379.22 g/mol
Exact Mass378.99
IUPAC Name1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide
SMILESCOc1ccc(C2SC(N)=NN2C(C)=O)cc1.I
InChIInChI=1S/C11H13N3O2S.HI/c1-7(15)14-10(17-11(12)13-14)8-3-5-9(16-2)6-4-8;/h3-6,10H,1-2H3,(H2,12,13);1H
InChIKeyDVASFXBSEAHXMF-UHFFFAOYSA-N
XLogP2.14
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
CID 2872018
N-[3-acetyl-2-(4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 2881891
N-[(2S)-3-acetyl-2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702813
N-[(2S)-3-acetyl-2-phenyl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 684427
N-[3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613317
N-[(2S)-3-acetyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702885
N-[(2R)-3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702852
N-[(2R)-3-acetyl-2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702862
1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 15176083
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate
CID 23613351
N-[(2R)-3-acetyl-2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702802
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide?
The IUPAC name of 1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide (CID 18527409) is 1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide.
What is the SMILES notation for 1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide?
The canonical SMILES for 1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide is COc1ccc(C2SC(N)=NN2C(C)=O)cc1.I.
What is the InChIKey of 1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide?
The InChIKey is DVASFXBSEAHXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S.HI/c1-7(15)14-10(17-11(12)13-14)8-3-5-9(16-2)6-4-8;/h3-6,10H,1-2H3,(H2,12,13);1H.
What are the key properties of 1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide?
1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide has a molecular weight of 379.22 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide is sourced from PubChem (CID 18527409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).