2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione

C18H12N4O5S2 — CID 4264719

IUPAC2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nnc(N2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C18H12N4O5S2/c1-27-14-7-6-11(22(25)26)8-10(14)9-28-18-20-19-17(29-18)21-15(23)12-4-2-3-5-13(12)16(21)24/h2-8H,9H2,1H3
InChIKeySWMRTZAPWYACDA-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.55
Rot. Bonds6

About 2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione

2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione (PubChem CID 4264719) has the molecular formula C18H12N4O5S2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione
PubChem CID4264719
Molecular FormulaC18H12N4O5S2
Molecular Weight428.45 g/mol
Exact Mass428.02
IUPAC Name2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nnc(N2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C18H12N4O5S2/c1-27-14-7-6-11(22(25)26)8-10(14)9-28-18-20-19-17(29-18)21-15(23)12-4-2-3-5-13(12)16(21)24/h2-8H,9H2,1H3
InChIKeySWMRTZAPWYACDA-UHFFFAOYSA-N
XLogP3.55
TPSA115.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 46791063
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493250
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 8916026
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
(1R,2R,6S,7R)-4-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98054379
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
CID 112774793
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297
4-cyclohexyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 42374491
1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7854251
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione (CID 4264719) is 2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione is COc1ccc([N+](=O)[O-])cc1CSc1nnc(N2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione?
The InChIKey is SWMRTZAPWYACDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O5S2/c1-27-14-7-6-11(22(25)26)8-10(14)9-28-18-20-19-17(29-18)21-15(23)12-4-2-3-5-13(12)16(21)24/h2-8H,9H2,1H3.
What are the key properties of 2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione?
2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione has a molecular weight of 428.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 4264719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).