3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C13H14ClN3O2S2 — CID 100692685

IUPAC3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(SCC)s2)cc1Cl
InChIInChI=1S/C13H14ClN3O2S2/c1-3-19-10-6-5-8(7-9(10)14)11(18)15-12-16-17-13(21-12)20-4-2/h5-7H,3-4H2,1-2H3,(H,15,16,18)
InChIKeyAROMQLASVDBVFR-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.95
Rot. Bonds6

About 3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100692685) has the molecular formula C13H14ClN3O2S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100692685
Molecular FormulaC13H14ClN3O2S2
Molecular Weight343.86 g/mol
Exact Mass343.02
IUPAC Name3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(SCC)s2)cc1Cl
InChIInChI=1S/C13H14ClN3O2S2/c1-3-19-10-6-5-8(7-9(10)14)11(18)15-12-16-17-13(21-12)20-4-2/h5-7H,3-4H2,1-2H3,(H,15,16,18)
InChIKeyAROMQLASVDBVFR-UHFFFAOYSA-N
XLogP3.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.95
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

methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100572536
4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100543309
3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18864985
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide
CID 40833777
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44957762
3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23880160
3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100603324
3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3301002
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 7920097

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100692685) is 3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCOc1ccc(C(=O)Nc2nnc(SCC)s2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is AROMQLASVDBVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S2/c1-3-19-10-6-5-8(7-9(10)14)11(18)15-12-16-17-13(21-12)20-4-2/h5-7H,3-4H2,1-2H3,(H,15,16,18).
What are the key properties of 3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 343.86 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100692685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).