N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

C16H13N3O3S — CID 9095875

IUPACN-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3nc(C)cs3)cc2C1=O
InChIInChI=1S/C16H13N3O3S/c1-3-6-19-14(21)11-5-4-10(7-12(11)15(19)22)13(20)18-16-17-9(2)8-23-16/h3-5,7-8H,1,6H2,2H3,(H,17,18,20)
InChIKeyIGPKAJHROMFAII-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.49
Rot. Bonds4

About N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 9095875) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
PubChem CID9095875
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3nc(C)cs3)cc2C1=O
InChIInChI=1S/C16H13N3O3S/c1-3-6-19-14(21)11-5-4-10(7-12(11)15(19)22)13(20)18-16-17-9(2)8-23-16/h3-5,7-8H,1,6H2,2H3,(H,17,18,20)
InChIKeyIGPKAJHROMFAII-UHFFFAOYSA-N
XLogP2.49
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
CID 16550442
2-(4-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 17361614
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17361609
2-(4-methyl-2-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 17361656
N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497
N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9426235
N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825553
N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 17361625
2-butyl-1,3-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 24509689
1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide
CID 9226822
N-[(4-methoxyphenyl)methyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 7772278
N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9186841

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (CID 9095875) is N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)Nc3nc(C)cs3)cc2C1=O.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is IGPKAJHROMFAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-3-6-19-14(21)11-5-4-10(7-12(11)15(19)22)13(20)18-16-17-9(2)8-23-16/h3-5,7-8H,1,6H2,2H3,(H,17,18,20).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 327.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 9095875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).