[2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone

C18H12BrF3N2OS — CID 142615628

IUPAC[2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)c1cnc(NCc2ccccc2Br)s1
InChIInChI=1S/C18H12BrF3N2OS/c19-14-7-2-1-4-12(14)9-23-17-24-10-15(26-17)16(25)11-5-3-6-13(8-11)18(20,21)22/h1-8,10H,9H2,(H,23,24)
InChIKeyMCZPQHAIEKGIFL-UHFFFAOYSA-N
MW441.27 g/mol
LogP5.77
Rot. Bonds5

About [2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone

[2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 142615628) has the molecular formula C18H12BrF3N2OS and a molecular weight of 441.27 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID142615628
Molecular FormulaC18H12BrF3N2OS
Molecular Weight441.27 g/mol
Exact Mass439.98
IUPAC Name[2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)c1cnc(NCc2ccccc2Br)s1
InChIInChI=1S/C18H12BrF3N2OS/c19-14-7-2-1-4-12(14)9-23-17-24-10-15(26-17)16(25)11-5-3-6-13(8-11)18(20,21)22/h1-8,10H,9H2,(H,23,24)
InChIKeyMCZPQHAIEKGIFL-UHFFFAOYSA-N
XLogP5.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 142615628) is [2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)c1cnc(NCc2ccccc2Br)s1.
What is the InChIKey of [2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is MCZPQHAIEKGIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N2OS/c19-14-7-2-1-4-12(14)9-23-17-24-10-15(26-17)16(25)11-5-3-6-13(8-11)18(20,21)22/h1-8,10H,9H2,(H,23,24).
What are the key properties of [2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
[2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 441.27 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 142615628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).