N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide

C19H12N6O7S — CID 108732796

IUPACN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H12N6O7S/c1-9-13(24(29)30)6-10(7-14(9)25(31)32)16(26)20-19-22-21-15(33-19)8-23-17(27)11-4-2-3-5-12(11)18(23)28/h2-7H,8H2,1H3,(H,20,22,26)
InChIKeyHNYPOZIWNSVHSB-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.71
Rot. Bonds6

About N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 108732796) has the molecular formula C19H12N6O7S and a molecular weight of 468.41 g/mol. Its IUPAC name is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
PubChem CID108732796
Molecular FormulaC19H12N6O7S
Molecular Weight468.41 g/mol
Exact Mass468.05
IUPAC NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H12N6O7S/c1-9-13(24(29)30)6-10(7-14(9)25(31)32)16(26)20-19-22-21-15(33-19)8-23-17(27)11-4-2-3-5-12(11)18(23)28/h2-7H,8H2,1H3,(H,20,22,26)
InChIKeyHNYPOZIWNSVHSB-UHFFFAOYSA-N
XLogP2.71
TPSA178.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108756301
4-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756210
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 108732808
3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756218
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 108744292
(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108732758
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-1,3-benzoxazole-5-carboxamide
CID 108811668
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108732800
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
2-(1,3-dioxoisoindol-2-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 108756238
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
CID 19195225

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide (CID 108732796) is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is HNYPOZIWNSVHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O7S/c1-9-13(24(29)30)6-10(7-14(9)25(31)32)16(26)20-19-22-21-15(33-19)8-23-17(27)11-4-2-3-5-12(11)18(23)28/h2-7H,8H2,1H3,(H,20,22,26).
What are the key properties of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 468.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 108732796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).