4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

C20H19N5O6S2 — CID 16800681

IUPAC4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3)s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H19N5O6S2/c1-11-5-4-6-12(7-11)21-17(26)10-32-20-24-23-19(33-20)22-18(27)13-8-15(30-2)16(31-3)9-14(13)25(28)29/h4-9H,10H2,1-3H3,(H,21,26)(H,22,23,27)
InChIKeyVYNMHSHBWZYMDG-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.76
Rot. Bonds9

About 4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 16800681) has the molecular formula C20H19N5O6S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
PubChem CID16800681
Molecular FormulaC20H19N5O6S2
Molecular Weight489.54 g/mol
Exact Mass489.08
IUPAC Name4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3)s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H19N5O6S2/c1-11-5-4-6-12(7-11)21-17(26)10-32-20-24-23-19(33-20)22-18(27)13-8-15(30-2)16(31-3)9-14(13)25(28)29/h4-9H,10H2,1-3H3,(H,21,26)(H,22,23,27)
InChIKeyVYNMHSHBWZYMDG-UHFFFAOYSA-N
XLogP3.76
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 23792202
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832335
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9118590
2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3690413
2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4225827
2-methyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42388463
3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832808
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832936
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 42448322
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 40832903

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 16800681) is 4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3)s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is VYNMHSHBWZYMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6S2/c1-11-5-4-6-12(7-11)21-17(26)10-32-20-24-23-19(33-20)22-18(27)13-8-15(30-2)16(31-3)9-14(13)25(28)29/h4-9H,10H2,1-3H3,(H,21,26)(H,22,23,27).
What are the key properties of 4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 489.54 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 16800681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).