N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide

C18H13BrF6N2OS — CID 122328975

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCSC1c1ccc(Br)cc1
InChIInChI=1S/C18H13BrF6N2OS/c19-13-3-1-10(2-4-13)15-27(5-6-29-15)16(28)26-14-8-11(17(20,21)22)7-12(9-14)18(23,24)25/h1-4,7-9,15H,5-6H2,(H,26,28)
InChIKeyOCKGODKXKJIKTE-UHFFFAOYSA-N
MW499.27 g/mol
LogP6.77
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide (PubChem CID 122328975) has the molecular formula C18H13BrF6N2OS and a molecular weight of 499.27 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide
PubChem CID122328975
Molecular FormulaC18H13BrF6N2OS
Molecular Weight499.27 g/mol
Exact Mass497.98
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCSC1c1ccc(Br)cc1
InChIInChI=1S/C18H13BrF6N2OS/c19-13-3-1-10(2-4-13)15-27(5-6-29-15)16(28)26-14-8-11(17(20,21)22)7-12(9-14)18(23,24)25/h1-4,7-9,15H,5-6H2,(H,26,28)
InChIKeyOCKGODKXKJIKTE-UHFFFAOYSA-N
XLogP6.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.27
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4284700
N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 122329874
2-(4-bromophenyl)-N-(3-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 122328956
(2R)-2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 7328540
(2S)-N-(3,4-difluorophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1028933
(2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
CID 1043560
(2S)-N-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1028921
N-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 3300468
(2R)-N-(4-ethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1028914
2-(3,5-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4572811
(2S)-N-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 7419036
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4107138

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide (CID 122328975) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCSC1c1ccc(Br)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide?
The InChIKey is OCKGODKXKJIKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF6N2OS/c19-13-3-1-10(2-4-13)15-27(5-6-29-15)16(28)26-14-8-11(17(20,21)22)7-12(9-14)18(23,24)25/h1-4,7-9,15H,5-6H2,(H,26,28).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide has a molecular weight of 499.27 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide is sourced from PubChem (CID 122328975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).