N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide

C19H17ClN4O4S2 — CID 42448322

IUPACN-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)c(OC)c1
InChIInChI=1S/C19H17ClN4O4S2/c1-27-13-6-7-14(15(9-13)28-2)17(26)22-18-23-24-19(30-18)29-10-16(25)21-12-5-3-4-11(20)8-12/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyWWZINCXOIWXYJI-UHFFFAOYSA-N
MW464.96 g/mol
LogP4.19
Rot. Bonds8

About N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide

N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (PubChem CID 42448322) has the molecular formula C19H17ClN4O4S2 and a molecular weight of 464.96 g/mol. Its IUPAC name is N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
PubChem CID42448322
Molecular FormulaC19H17ClN4O4S2
Molecular Weight464.96 g/mol
Exact Mass464.04
IUPAC NameN-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)c(OC)c1
InChIInChI=1S/C19H17ClN4O4S2/c1-27-13-6-7-14(15(9-13)28-2)17(26)22-18-23-24-19(30-18)29-10-16(25)21-12-5-3-4-11(20)8-12/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyWWZINCXOIWXYJI-UHFFFAOYSA-N
XLogP4.19
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 42448282
2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833497
5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 44956753
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029264
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029270
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44956708
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448265
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 16825507
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 4163720
2,6-difluoro-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833037
4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832963

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (CID 42448322) is N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)c(OC)c1.
What is the InChIKey of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is WWZINCXOIWXYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S2/c1-27-13-6-7-14(15(9-13)28-2)17(26)22-18-23-24-19(30-18)29-10-16(25)21-12-5-3-4-11(20)8-12/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 464.96 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 42448322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).