6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole

C22H14F5N3OS — CID 146335243

IUPAC6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole
SMILESC=CCCc1ccc2nc(-c3cnc(C(F)(F)Oc4cc(F)c(F)c(F)c4)nc3)sc2c1
InChIInChI=1S/C22H14F5N3OS/c1-2-3-4-12-5-6-17-18(7-12)32-20(30-17)13-10-28-21(29-11-13)22(26,27)31-14-8-15(23)19(25)16(24)9-14/h2,5-11H,1,3-4H2
InChIKeyJZOPLQSIPXCOEB-UHFFFAOYSA-N
MW463.43 g/mol
LogP6.42
Rot. Bonds7

About 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole

6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole (PubChem CID 146335243) has the molecular formula C22H14F5N3OS and a molecular weight of 463.43 g/mol. Its IUPAC name is 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole
PubChem CID146335243
Molecular FormulaC22H14F5N3OS
Molecular Weight463.43 g/mol
Exact Mass463.08
IUPAC Name6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole
SMILESC=CCCc1ccc2nc(-c3cnc(C(F)(F)Oc4cc(F)c(F)c(F)c4)nc3)sc2c1
InChIInChI=1S/C22H14F5N3OS/c1-2-3-4-12-5-6-17-18(7-12)32-20(30-17)13-10-28-21(29-11-13)22(26,27)31-14-8-15(23)19(25)16(24)9-14/h2,5-11H,1,3-4H2
InChIKeyJZOPLQSIPXCOEB-UHFFFAOYSA-N
XLogP6.42
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole
CID 146335240
6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole
CID 146335315
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole
CID 146335503
6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335040
6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335481
5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
CID 58383679
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole
CID 146335254
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-phenyl-1,3-benzothiazole
CID 146335326
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037327
6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
CID 146335320
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole
CID 146335543

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole?
The IUPAC name of 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole (CID 146335243) is 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole?
The canonical SMILES for 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole is C=CCCc1ccc2nc(-c3cnc(C(F)(F)Oc4cc(F)c(F)c(F)c4)nc3)sc2c1.
What is the InChIKey of 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole?
The InChIKey is JZOPLQSIPXCOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N3OS/c1-2-3-4-12-5-6-17-18(7-12)32-20(30-17)13-10-28-21(29-11-13)22(26,27)31-14-8-15(23)19(25)16(24)9-14/h2,5-11H,1,3-4H2.
What are the key properties of 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole?
6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole has a molecular weight of 463.43 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 146335243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).