N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide

C12H13N3O2S2 — CID 43045801

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
SMILESCCSc1nnc(NC(=O)c2cc(C)ccc2O)s1
InChIInChI=1S/C12H13N3O2S2/c1-3-18-12-15-14-11(19-12)13-10(17)8-6-7(2)4-5-9(8)16/h4-6,16H,3H2,1-2H3,(H,13,14,17)
InChIKeyQOVBVYPDDJAACT-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.92
Rot. Bonds4

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide (PubChem CID 43045801) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
PubChem CID43045801
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
SMILESCCSc1nnc(NC(=O)c2cc(C)ccc2O)s1
InChIInChI=1S/C12H13N3O2S2/c1-3-18-12-15-14-11(19-12)13-10(17)8-6-7(2)4-5-9(8)16/h4-6,16H,3H2,1-2H3,(H,13,14,17)
InChIKeyQOVBVYPDDJAACT-UHFFFAOYSA-N
XLogP2.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
2-[[5-[(5-chloro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61286124
2-[[5-[(2-fluoro-5-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 62516686
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
CID 8800529
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 115298478
2-(2,4-dimethylphenyl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701543
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
4-ethyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methylthiophene-3-carboxamide
CID 17218005
N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide
CID 20994654
3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 135785277
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide (CID 43045801) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide is CCSc1nnc(NC(=O)c2cc(C)ccc2O)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide?
The InChIKey is QOVBVYPDDJAACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-3-18-12-15-14-11(19-12)13-10(17)8-6-7(2)4-5-9(8)16/h4-6,16H,3H2,1-2H3,(H,13,14,17).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide has a molecular weight of 295.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 43045801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).