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

C37H21Cl3F6N6O4S2 — CID 157253852

IUPAC2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole
SMILESCc1cnc(C(F)(F)F)s1.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)ncc1Cl
InChIInChI=1S/C18H9ClF3N3O2S.C14H8Cl2N2O2.C5H4F3NS/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;15-11-6-17-12(16)5-8(11)7-18-13(19)9-3-1-2-4-10(9)14(18)20;1-3-2-9-4(10-3)5(6,7)8/h1-7H,8H2;1-6H,7H2;2H,1H3
InChIKeyAWQNULLEOIIFMY-UHFFFAOYSA-N
MW898.09 g/mol
LogP10.33
Rot. Bonds5

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

2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 157253852) has the molecular formula C37H21Cl3F6N6O4S2 and a molecular weight of 898.09 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole
PubChem CID157253852
Molecular FormulaC37H21Cl3F6N6O4S2
Molecular Weight898.09 g/mol
Exact Mass896.00
IUPAC Name2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole
SMILESCc1cnc(C(F)(F)F)s1.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)ncc1Cl
InChIInChI=1S/C18H9ClF3N3O2S.C14H8Cl2N2O2.C5H4F3NS/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;15-11-6-17-12(16)5-8(11)7-18-13(19)9-3-1-2-4-10(9)14(18)20;1-3-2-9-4(10-3)5(6,7)8/h1-7H,8H2;1-6H,7H2;2H,1H3
InChIKeyAWQNULLEOIIFMY-UHFFFAOYSA-N
XLogP10.33
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.09
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole with MolForge

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Related Compounds

2-((5-Chloro-2-(2-(trifluoromethyl)thiazol-5-yl)pyridin-4-yl)methyl)isoindoline-1,3-dione
CID 122455979
2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyridin-4-yl]methyl]-3H-isoindol-1-one
CID 137409580
[5-Chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione
CID 161847421
2-[(1S)-1-(6-chloro-2-methylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2-methyl-6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
CID 157195709
2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;tributyl(1,3-thiazol-5-yl)stannane
CID 158654648
2-[1-(6-Chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
CID 159886457
(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 161125788
2-[(1S)-1-(6-chloro-2-methylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
CID 161673646

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;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole (CID 157253852) is 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole is Cc1cnc(C(F)(F)F)s1.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is AWQNULLEOIIFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3N3O2S.C14H8Cl2N2O2.C5H4F3NS/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;15-11-6-17-12(16)5-8(11)7-18-13(19)9-3-1-2-4-10(9)14(18)20;1-3-2-9-4(10-3)5(6,7)8/h1-7H,8H2;1-6H,7H2;2H,1H3.
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-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole?
2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 898.09 g/mol, XLogP of 10.33, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione;5-methyl-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 157253852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).