2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide

C16H10N4O3S — CID 17361042

IUPAC2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
SMILESC/C(=C\C#N)N1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIInChI=1S/C16H10N4O3S/c1-9(4-5-17)20-14(22)11-3-2-10(8-12(11)15(20)23)13(21)19-16-18-6-7-24-16/h2-4,6-8H,1H3,(H,18,19,21)/b9-4+
InChIKeyYTDLXLBEMDVISH-RUDMXATFSA-N
MW338.35 g/mol
LogP2.42
Rot. Bonds3

About 2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide

2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide (PubChem CID 17361042) has the molecular formula C16H10N4O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
PubChem CID17361042
Molecular FormulaC16H10N4O3S
Molecular Weight338.35 g/mol
Exact Mass338.05
IUPAC Name2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
SMILESC/C(=C\C#N)N1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIInChI=1S/C16H10N4O3S/c1-9(4-5-17)20-14(22)11-3-2-10(8-12(11)15(20)23)13(21)19-16-18-6-7-24-16/h2-4,6-8H,1H3,(H,18,19,21)/b9-4+
InChIKeyYTDLXLBEMDVISH-RUDMXATFSA-N
XLogP2.42
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 1369561
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 940171
2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 39042783
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 2867614
2-(furan-2-ylmethyl)-1,3-dioxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 17361516
3-amino-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 16771043
[2-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamic acid
CID 87845278
4-amino-3-phenyl-N-(1,3-thiazol-2-yl)benzamide
CID 86046995
1-methyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 110485892
3-hydroxy-N-(1,3-thiazol-2-yl)benzamide
CID 17362164
2-methylsulfanyl-N-(1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 60564390
4-(4-methylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 16651068

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide?
The IUPAC name of 2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide (CID 17361042) is 2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide.
What is the SMILES notation for 2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide?
The canonical SMILES for 2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide is C/C(=C\C#N)N1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O.
What is the InChIKey of 2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide?
The InChIKey is YTDLXLBEMDVISH-RUDMXATFSA-N. The full InChI is InChI=1S/C16H10N4O3S/c1-9(4-5-17)20-14(22)11-3-2-10(8-12(11)15(20)23)13(21)19-16-18-6-7-24-16/h2-4,6-8H,1H3,(H,18,19,21)/b9-4+.
What are the key properties of 2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide?
2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide has a molecular weight of 338.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide is sourced from PubChem (CID 17361042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).