1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide

C24H21N3O4S — CID 16550442

IUPAC1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OCCC)cc4)cs3)cc2C1=O
InChIInChI=1S/C24H21N3O4S/c1-3-11-27-22(29)18-10-7-16(13-19(18)23(27)30)21(28)26-24-25-20(14-32-24)15-5-8-17(9-6-15)31-12-4-2/h3,5-10,13-14H,1,4,11-12H2,2H3,(H,25,26,28)
InChIKeyAPPOEWWMZFGGCM-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.63
Rot. Bonds8

About 1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide

1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide (PubChem CID 16550442) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
PubChem CID16550442
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OCCC)cc4)cs3)cc2C1=O
InChIInChI=1S/C24H21N3O4S/c1-3-11-27-22(29)18-10-7-16(13-19(18)23(27)30)21(28)26-24-25-20(14-32-24)15-5-8-17(9-6-15)31-12-4-2/h3,5-10,13-14H,1,4,11-12H2,2H3,(H,25,26,28)
InChIKeyAPPOEWWMZFGGCM-UHFFFAOYSA-N
XLogP4.63
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9095875
4-benzoyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 5235425
2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 17496752
3-pentoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4686613
4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41044361
1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide
CID 16550447
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 17493085
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 19197319
2-ethyl-5-methyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 42111320
N-[4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-yl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 16557483
1,3-dioxo-2-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 108769722
2,3,4,5-tetrafluoro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16550455

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide (CID 16550442) is 1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OCCC)cc4)cs3)cc2C1=O.
What is the InChIKey of 1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide?
The InChIKey is APPOEWWMZFGGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-3-11-27-22(29)18-10-7-16(13-19(18)23(27)30)21(28)26-24-25-20(14-32-24)15-5-8-17(9-6-15)31-12-4-2/h3,5-10,13-14H,1,4,11-12H2,2H3,(H,25,26,28).
What are the key properties of 1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide?
1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide is sourced from PubChem (CID 16550442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).