4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile

C17H16FN3O2S — CID 110448593

IUPAC4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(F)c2c(c1)C(C#N)N(CCCc1nc(C)cs1)C2=O
InChIInChI=1S/C17H16FN3O2S/c1-10-9-24-15(20-10)4-3-5-21-14(8-19)12-6-11(23-2)7-13(18)16(12)17(21)22/h6-7,9,14H,3-5H2,1-2H3
InChIKeyCNALBFBYVBTXQN-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.25
Rot. Bonds5

About 4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile

4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448593) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448593
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(F)c2c(c1)C(C#N)N(CCCc1nc(C)cs1)C2=O
InChIInChI=1S/C17H16FN3O2S/c1-10-9-24-15(20-10)4-3-5-21-14(8-19)12-6-11(23-2)7-13(18)16(12)17(21)22/h6-7,9,14H,3-5H2,1-2H3
InChIKeyCNALBFBYVBTXQN-UHFFFAOYSA-N
XLogP3.25
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448593) is 4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile is COc1cc(F)c2c(c1)C(C#N)N(CCCc1nc(C)cs1)C2=O.
What is the InChIKey of 4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is CNALBFBYVBTXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-10-9-24-15(20-10)4-3-5-21-14(8-19)12-6-11(23-2)7-13(18)16(12)17(21)22/h6-7,9,14H,3-5H2,1-2H3.
What are the key properties of 4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile?
4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).