2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide

C21H11FN4O3S2 — CID 108744002

IUPAC2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide
SMILESO=C(Nc1nnc(-c2cccs2)s1)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C21H11FN4O3S2/c22-12-4-6-13(7-5-12)26-19(28)14-8-3-11(10-15(14)20(26)29)17(27)23-21-25-24-18(31-21)16-2-1-9-30-16/h1-10H,(H,23,25,27)
InChIKeyYLZHNVUIJRXZMH-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.46
Rot. Bonds4

About 2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide

2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide (PubChem CID 108744002) has the molecular formula C21H11FN4O3S2 and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide
PubChem CID108744002
Molecular FormulaC21H11FN4O3S2
Molecular Weight450.48 g/mol
Exact Mass450.03
IUPAC Name2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide
SMILESO=C(Nc1nnc(-c2cccs2)s1)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C21H11FN4O3S2/c22-12-4-6-13(7-5-12)26-19(28)14-8-3-11(10-15(14)20(26)29)17(27)23-21-25-24-18(31-21)16-2-1-9-30-16/h1-10H,(H,23,25,27)
InChIKeyYLZHNVUIJRXZMH-UHFFFAOYSA-N
XLogP4.46
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide
CID 108766321
1-methyl-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)-3H-benzimidazole-5-carboxamide
CID 165120805
2-(4-fluorophenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 146122876
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 108766428
2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 2469388
N-(2-ethylphenyl)-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1329424
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 1080987
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 940171
2-(2,4-dimethylphenyl)-1,3-dioxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 108764600
3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 108744019

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide (CID 108744002) is 2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide is O=C(Nc1nnc(-c2cccs2)s1)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of 2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide?
The InChIKey is YLZHNVUIJRXZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11FN4O3S2/c22-12-4-6-13(7-5-12)26-19(28)14-8-3-11(10-15(14)20(26)29)17(27)23-21-25-24-18(31-21)16-2-1-9-30-16/h1-10H,(H,23,25,27).
What are the key properties of 2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide?
2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1,3-dioxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide is sourced from PubChem (CID 108744002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).