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

C19H16Cl2N4O4S2 — CID 40832792

IUPACN-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1OC
InChIInChI=1S/C19H16Cl2N4O4S2/c1-28-14-6-3-10(7-15(14)29-2)17(27)23-18-24-25-19(31-18)30-9-16(26)22-11-4-5-12(20)13(21)8-11/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyLXMAUZKGQQKFBI-UHFFFAOYSA-N
MW499.40 g/mol
LogP4.85
Rot. Bonds8

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

N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide (PubChem CID 40832792) has the molecular formula C19H16Cl2N4O4S2 and a molecular weight of 499.40 g/mol. Its IUPAC name is N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
PubChem CID40832792
Molecular FormulaC19H16Cl2N4O4S2
Molecular Weight499.40 g/mol
Exact Mass498.00
IUPAC NameN-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1OC
InChIInChI=1S/C19H16Cl2N4O4S2/c1-28-14-6-3-10(7-15(14)29-2)17(27)23-18-24-25-19(31-18)30-9-16(26)22-11-4-5-12(20)13(21)8-11/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyLXMAUZKGQQKFBI-UHFFFAOYSA-N
XLogP4.85
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 54.85
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

N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832775
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 44956753
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 40832697
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 23769335
4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956724
3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832936
3,4-dimethoxy-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825478
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide
CID 40833777
methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100572536
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 8000000

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide (CID 40832792) is N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1OC.
What is the InChIKey of N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is LXMAUZKGQQKFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O4S2/c1-28-14-6-3-10(7-15(14)29-2)17(27)23-18-24-25-19(31-18)30-9-16(26)22-11-4-5-12(20)13(21)8-11/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 499.40 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 40832792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).