5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile

C17H17N3O3S — CID 110449014

IUPAC5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(OC)c2c(c1)C(=O)N(CCc1nc(C)cs1)C2C#N
InChIInChI=1S/C17H17N3O3S/c1-10-9-24-15(19-10)4-5-20-13(8-18)16-12(17(20)21)6-11(22-2)7-14(16)23-3/h6-7,9,13H,4-5H2,1-3H3
InChIKeyNDIJRLNBLMGFKP-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.73
Rot. Bonds5

About 5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile

5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110449014) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110449014
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(OC)c2c(c1)C(=O)N(CCc1nc(C)cs1)C2C#N
InChIInChI=1S/C17H17N3O3S/c1-10-9-24-15(19-10)4-5-20-13(8-18)16-12(17(20)21)6-11(22-2)7-14(16)23-3/h6-7,9,13H,4-5H2,1-3H3
InChIKeyNDIJRLNBLMGFKP-UHFFFAOYSA-N
XLogP2.73
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110449014) is 5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is COc1cc(OC)c2c(c1)C(=O)N(CCc1nc(C)cs1)C2C#N.
What is the InChIKey of 5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is NDIJRLNBLMGFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-9-24-15(19-10)4-5-20-13(8-18)16-12(17(20)21)6-11(22-2)7-14(16)23-3/h6-7,9,13H,4-5H2,1-3H3.
What are the key properties of 5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 343.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).