1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione

C20H17ClN4O3S2 — CID 4876406

IUPAC1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(Nc2nnc(SC3CC(=O)N(c4cccc(Cl)c4C)C3=O)s2)cc1
InChIInChI=1S/C20H17ClN4O3S2/c1-11-14(21)4-3-5-15(11)25-17(26)10-16(18(25)27)29-20-24-23-19(30-20)22-12-6-8-13(28-2)9-7-12/h3-9,16H,10H2,1-2H3,(H,22,23)
InChIKeyDNGWMHZOCXJPLX-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.68
Rot. Bonds6

About 1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione

1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione (PubChem CID 4876406) has the molecular formula C20H17ClN4O3S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
PubChem CID4876406
Molecular FormulaC20H17ClN4O3S2
Molecular Weight460.97 g/mol
Exact Mass460.04
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(Nc2nnc(SC3CC(=O)N(c4cccc(Cl)c4C)C3=O)s2)cc1
InChIInChI=1S/C20H17ClN4O3S2/c1-11-14(21)4-3-5-15(11)25-17(26)10-16(18(25)27)29-20-24-23-19(30-20)22-12-6-8-13(28-2)9-7-12/h3-9,16H,10H2,1-2H3,(H,22,23)
InChIKeyDNGWMHZOCXJPLX-UHFFFAOYSA-N
XLogP4.68
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 3135980
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938
(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2008447
(3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078930
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2891000
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 21235101
1-(5-chlorothiophen-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2410025
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589321
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 42901832
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 27060775
5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione (CID 4876406) is 1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione is COc1ccc(Nc2nnc(SC3CC(=O)N(c4cccc(Cl)c4C)C3=O)s2)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is DNGWMHZOCXJPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S2/c1-11-14(21)4-3-5-15(11)25-17(26)10-16(18(25)27)29-20-24-23-19(30-20)22-12-6-8-13(28-2)9-7-12/h3-9,16H,10H2,1-2H3,(H,22,23).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 460.97 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 4876406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).