5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C14H16ClN3O2S2 — CID 100530148

IUPAC5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C14H16ClN3O2S2/c1-8(2)7-21-14-18-17-13(22-14)16-12(19)10-6-9(15)4-5-11(10)20-3/h4-6,8H,7H2,1-3H3,(H,16,17,19)
InChIKeyVZVQZLTZEJVKQZ-UHFFFAOYSA-N
MW357.89 g/mol
LogP4.20
Rot. Bonds6

About 5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100530148) has the molecular formula C14H16ClN3O2S2 and a molecular weight of 357.89 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100530148
Molecular FormulaC14H16ClN3O2S2
Molecular Weight357.89 g/mol
Exact Mass357.04
IUPAC Name5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C14H16ClN3O2S2/c1-8(2)7-21-14-18-17-13(22-14)16-12(19)10-6-9(15)4-5-11(10)20-3/h4-6,8H,7H2,1-3H3,(H,16,17,19)
InChIKeyVZVQZLTZEJVKQZ-UHFFFAOYSA-N
XLogP4.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.20
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

5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 40833094
5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 44956753
5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3469392
N-(5-amino-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide
CID 79516243
5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 4094220
2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833497
N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 7940124
5-chloro-2-methoxy-N-[5-(1-methylcyclopropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 67545332
5-chloro-2-methoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956752
2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 162630302
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 2634102

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100530148) is 5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(C)C)s1.
What is the InChIKey of 5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VZVQZLTZEJVKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S2/c1-8(2)7-21-14-18-17-13(22-14)16-12(19)10-6-9(15)4-5-11(10)20-3/h4-6,8H,7H2,1-3H3,(H,16,17,19).
What are the key properties of 5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 357.89 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100530148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).