2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione

C18H9ClF3N3O2S — CID 122455979

IUPAC2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl
InChIInChI=1S/C18H9ClF3N3O2S/c19-12-6-23-13(14-7-24-17(28-14)18(20,21)22)5-9(12)8-25-15(26)10-3-1-2-4-11(10)16(25)27/h1-7H,8H2
InChIKeyDSTMTHWWNHQJNR-UHFFFAOYSA-N
MW423.80 g/mol
LogP4.67
Rot. Bonds3

About 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione

2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 122455979) has the molecular formula C18H9ClF3N3O2S and a molecular weight of 423.80 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID122455979
Molecular FormulaC18H9ClF3N3O2S
Molecular Weight423.80 g/mol
Exact Mass423.01
IUPAC Name2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl
InChIInChI=1S/C18H9ClF3N3O2S/c19-12-6-23-13(14-7-24-17(28-14)18(20,21)22)5-9(12)8-25-15(26)10-3-1-2-4-11(10)16(25)27/h1-7H,8H2
InChIKeyDSTMTHWWNHQJNR-UHFFFAOYSA-N
XLogP4.67
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione (CID 122455979) is 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is DSTMTHWWNHQJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3N3O2S/c19-12-6-23-13(14-7-24-17(28-14)18(20,21)22)5-9(12)8-25-15(26)10-3-1-2-4-11(10)16(25)27/h1-7H,8H2.
What are the key properties of 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 423.80 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 122455979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).