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

C16H15N3O2S — CID 110448294

IUPAC4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cccc2c1C(=O)N(CCc1nc(C)cs1)C2C#N
InChIInChI=1S/C16H15N3O2S/c1-10-9-22-14(18-10)6-7-19-12(8-17)11-4-3-5-13(21-2)15(11)16(19)20/h3-5,9,12H,6-7H2,1-2H3
InChIKeyMHEWPSOOGBKIBN-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.72
Rot. Bonds4

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

4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448294) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448294
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cccc2c1C(=O)N(CCc1nc(C)cs1)C2C#N
InChIInChI=1S/C16H15N3O2S/c1-10-9-22-14(18-10)6-7-19-12(8-17)11-4-3-5-13(21-2)15(11)16(19)20/h3-5,9,12H,6-7H2,1-2H3
InChIKeyMHEWPSOOGBKIBN-UHFFFAOYSA-N
XLogP2.72
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448584
7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448624
2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448248
5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449014
4-methoxy-2-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448244
5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448389
2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448104
4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448353
2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 1497777
3-(2-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutan-1-amine
CID 61042870
6,7-dimethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 91823068
2-(2-methoxyphenoxy)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide
CID 110443309

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448294) is 4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is COc1cccc2c1C(=O)N(CCc1nc(C)cs1)C2C#N.
What is the InChIKey of 4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is MHEWPSOOGBKIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-9-22-14(18-10)6-7-19-12(8-17)11-4-3-5-13(21-2)15(11)16(19)20/h3-5,9,12H,6-7H2,1-2H3.
What are the key properties of 4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).