N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

C19H13N3O3S3 — CID 6492795

IUPACN-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C19H13N3O3S3/c1-26-18-21-19(28-22-18)27-9-15(23)20-10-6-7-13-14(8-10)17(25)12-5-3-2-4-11(12)16(13)24/h2-8H,9H2,1H3,(H,20,23)
InChIKeyAYEMSSYQHJIBMA-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.77
Rot. Bonds5

About N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 6492795) has the molecular formula C19H13N3O3S3 and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID6492795
Molecular FormulaC19H13N3O3S3
Molecular Weight427.53 g/mol
Exact Mass427.01
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C19H13N3O3S3/c1-26-18-21-19(28-22-18)27-9-15(23)20-10-6-7-13-14(8-10)17(25)12-5-3-2-4-11(12)16(13)24/h2-8H,9H2,1H3,(H,20,23)
InChIKeyAYEMSSYQHJIBMA-UHFFFAOYSA-N
XLogP3.77
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 3163265
N-(4-hydroxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 3446883
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2982579
N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 43016274
N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 15945322
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 4034707
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7545109
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 5034835
N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135996149
N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4264727
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
N-(4-acetylphenyl)-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 7119405

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 6492795) is N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is CSc1nsc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)n1.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is AYEMSSYQHJIBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S3/c1-26-18-21-19(28-22-18)27-9-15(23)20-10-6-7-13-14(8-10)17(25)12-5-3-2-4-11(12)16(13)24/h2-8H,9H2,1H3,(H,20,23).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 6492795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).