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

C12H13N3O2S2 — CID 735257

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
SMILESCCSc1nnc(NC(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C12H13N3O2S2/c1-3-18-12-15-14-11(19-12)13-10(16)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,14,16)
InChIKeyGUPBWHATWKHXGQ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.91
Rot. Bonds5

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide (PubChem CID 735257) 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)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
PubChem CID735257
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
SMILESCCSc1nnc(NC(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C12H13N3O2S2/c1-3-18-12-15-14-11(19-12)13-10(16)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,14,16)
InChIKeyGUPBWHATWKHXGQ-UHFFFAOYSA-N
XLogP2.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 2634113
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide
CID 2090708
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150621
4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805453
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 7688601
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 2634102
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide (CID 735257) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide is CCSc1nnc(NC(=O)c2ccc(OC)cc2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?
The InChIKey is GUPBWHATWKHXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-3-18-12-15-14-11(19-12)13-10(16)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,14,16).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide has a molecular weight of 295.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 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)-4-methoxybenzamide is sourced from PubChem (CID 735257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).