5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium

C22H12ClF5NS2+ — CID 10325580

IUPAC5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium
SMILESFc1c(F)c(F)c(CSc2c(-c3ccc(Cl)cc3)sc[n+]2-c2ccccc2)c(F)c1F
InChIInChI=1S/C22H12ClF5NS2/c23-13-8-6-12(7-9-13)21-22(29(11-31-21)14-4-2-1-3-5-14)30-10-15-16(24)18(26)20(28)19(27)17(15)25/h1-9,11H,10H2/q+1
InChIKeyADOHFUCCDFFGBR-UHFFFAOYSA-N
MW484.92 g/mol
LogP7.33
Rot. Bonds5

About 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium

5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium (PubChem CID 10325580) has the molecular formula C22H12ClF5NS2+ and a molecular weight of 484.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium
PubChem CID10325580
Molecular FormulaC22H12ClF5NS2+
Molecular Weight484.92 g/mol
Exact Mass484.00
IUPAC Name5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium
SMILESFc1c(F)c(F)c(CSc2c(-c3ccc(Cl)cc3)sc[n+]2-c2ccccc2)c(F)c1F
InChIInChI=1S/C22H12ClF5NS2/c23-13-8-6-12(7-9-13)21-22(29(11-31-21)14-4-2-1-3-5-14)30-10-15-16(24)18(26)20(28)19(27)17(15)25/h1-9,11H,10H2/q+1
InChIKeyADOHFUCCDFFGBR-UHFFFAOYSA-N
XLogP7.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.92
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium with MolForge

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Related Compounds

4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole
CID 71671044
4-[(4-chlorophenyl)-phenylmethyl]-2-(4-fluorophenyl)-5-phenyl-1,3-thiazole
CID 46944717
2,3,5-tris(4-chlorophenyl)-4-phenylthiophene
CID 139964410
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
[3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine
CID 170875566
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9263800
5-(4-chlorophenyl)-4-ethyl-3-phenylthiophen-2-amine
CID 90938185
4-chloro-2-(4-chlorophenyl)-3-methyl-5-phenylthiophene
CID 86098601
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole
CID 3789824
2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene
CID 114935314
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium?
The IUPAC name of 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium (CID 10325580) is 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium is Fc1c(F)c(F)c(CSc2c(-c3ccc(Cl)cc3)sc[n+]2-c2ccccc2)c(F)c1F.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium?
The InChIKey is ADOHFUCCDFFGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF5NS2/c23-13-8-6-12(7-9-13)21-22(29(11-31-21)14-4-2-1-3-5-14)30-10-15-16(24)18(26)20(28)19(27)17(15)25/h1-9,11H,10H2/q+1.
What are the key properties of 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium?
5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium has a molecular weight of 484.92 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium is sourced from PubChem (CID 10325580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).