3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline

C24H15ClF6N2OS2 — CID 144801034

IUPAC3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)SNc1ccc(-c2csc(-c3ccc(C(F)(F)F)c(OCc4ccccc4)c3)n2)c(Cl)c1
InChIInChI=1S/C24H15ClF6N2OS2/c25-19-11-16(33-36-24(29,30)31)7-8-17(19)20-13-35-22(32-20)15-6-9-18(23(26,27)28)21(10-15)34-12-14-4-2-1-3-5-14/h1-11,13,33H,12H2
InChIKeyFDYURRQQGSFPGB-UHFFFAOYSA-N
MW560.97 g/mol
LogP9.31
Rot. Bonds7

About 3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline

3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline (PubChem CID 144801034) has the molecular formula C24H15ClF6N2OS2 and a molecular weight of 560.97 g/mol. Its IUPAC name is 3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
PubChem CID144801034
Molecular FormulaC24H15ClF6N2OS2
Molecular Weight560.97 g/mol
Exact Mass560.02
IUPAC Name3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)SNc1ccc(-c2csc(-c3ccc(C(F)(F)F)c(OCc4ccccc4)c3)n2)c(Cl)c1
InChIInChI=1S/C24H15ClF6N2OS2/c25-19-11-16(33-36-24(29,30)31)7-8-17(19)20-13-35-22(32-20)15-6-9-18(23(26,27)28)21(10-15)34-12-14-4-2-1-3-5-14/h1-11,13,33H,12H2
InChIKeyFDYURRQQGSFPGB-UHFFFAOYSA-N
XLogP9.31
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.97
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridin-3-ol
CID 141199162
4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 157469241
1-[4-(2,5-dichloro-4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 4242040
N-[3-chloro-4-[2-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfinamide
CID 134549580
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483674
[4-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methanamine
CID 3932194
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5167161
2-(4-methoxyphenyl)-4-[2-(trifluoromethyl)phenyl]-1,3-thiazole
CID 162536924
4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-phenyl-1,3-thiazole
CID 4031287
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
2-chloro-4-[[2-(trifluoromethyl)phenoxy]methyl]aniline
CID 117220190
2-[2-[4-[(2-chlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980528

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline (CID 144801034) is 3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline is FC(F)(F)SNc1ccc(-c2csc(-c3ccc(C(F)(F)F)c(OCc4ccccc4)c3)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The InChIKey is FDYURRQQGSFPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF6N2OS2/c25-19-11-16(33-36-24(29,30)31)7-8-17(19)20-13-35-22(32-20)15-6-9-18(23(26,27)28)21(10-15)34-12-14-4-2-1-3-5-14/h1-11,13,33H,12H2.
What are the key properties of 3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline has a molecular weight of 560.97 g/mol, XLogP of 9.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 144801034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).