2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H20N2O4S — CID 42915613

IUPAC2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(-c2nc(CN3C(=O)C4CC=CCC4C3=O)cs2)cc1OC
InChIInChI=1S/C20H20N2O4S/c1-25-16-8-7-12(9-17(16)26-2)18-21-13(11-27-18)10-22-19(23)14-5-3-4-6-15(14)20(22)24/h3-4,7-9,11,14-15H,5-6,10H2,1-2H3
InChIKeyABBOXPDNSPMSDN-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.28
Rot. Bonds5

About 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 42915613) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID42915613
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(-c2nc(CN3C(=O)C4CC=CCC4C3=O)cs2)cc1OC
InChIInChI=1S/C20H20N2O4S/c1-25-16-8-7-12(9-17(16)26-2)18-21-13(11-27-18)10-22-19(23)14-5-3-4-6-15(14)20(22)24/h3-4,7-9,11,14-15H,5-6,10H2,1-2H3
InChIKeyABBOXPDNSPMSDN-UHFFFAOYSA-N
XLogP3.28
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
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

2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16765003
2-(3,4-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18707228
(3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8835555
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 24576766
4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 60613931
[1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 16605901
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60640937
7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
CID 24578370
3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 24576641
2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68918563
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]cyclooctanamine
CID 8558646

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 42915613) is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(-c2nc(CN3C(=O)C4CC=CCC4C3=O)cs2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ABBOXPDNSPMSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-25-16-8-7-12(9-17(16)26-2)18-21-13(11-27-18)10-22-19(23)14-5-3-4-6-15(14)20(22)24/h3-4,7-9,11,14-15H,5-6,10H2,1-2H3.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 384.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 42915613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).