2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one

C18H11ClF3N3OS — CID 137409580

IUPAC2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl
InChIInChI=1S/C18H11ClF3N3OS/c19-13-6-23-14(15-7-24-17(27-15)18(20,21)22)5-11(13)9-25-8-10-3-1-2-4-12(10)16(25)26/h1-7H,8-9H2
InChIKeyJUDIZLSPESOKDU-UHFFFAOYSA-N
MW409.82 g/mol
LogP5.03
Rot. Bonds3

About 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one

2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one (PubChem CID 137409580) has the molecular formula C18H11ClF3N3OS and a molecular weight of 409.82 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one
PubChem CID137409580
Molecular FormulaC18H11ClF3N3OS
Molecular Weight409.82 g/mol
Exact Mass409.03
IUPAC Name2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl
InChIInChI=1S/C18H11ClF3N3OS/c19-13-6-23-14(15-7-24-17(27-15)18(20,21)22)5-11(13)9-25-8-10-3-1-2-4-12(10)16(25)26/h1-7H,8-9H2
InChIKeyJUDIZLSPESOKDU-UHFFFAOYSA-N
XLogP5.03
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.82
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-3H-isoindol-1-one?
The IUPAC name of 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one (CID 137409580) is 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1Cc1cc(-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]-3H-isoindol-1-one?
The InChIKey is JUDIZLSPESOKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3OS/c19-13-6-23-14(15-7-24-17(27-15)18(20,21)22)5-11(13)9-25-8-10-3-1-2-4-12(10)16(25)26/h1-7H,8-9H2.
What are the key properties of 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one?
2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-3H-isoindol-1-one has a molecular weight of 409.82 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3H-isoindol-1-one is sourced from PubChem (CID 137409580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).