4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine

C18H15BrF3N3OS2 — CID 2400661

IUPAC4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15BrF3N3OS2/c1-26-8-7-23-17-25(14(11-27-17)15-5-6-16(19)28-15)24-10-12-3-2-4-13(9-12)18(20,21)22/h2-6,9-11H,7-8H2,1H3/b23-17-,24-10?
InChIKeyCDBVTSJGLKNYOT-TYOFJABNSA-N
MW490.37 g/mol
LogP5.49
Rot. Bonds6

About 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine

4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2400661) has the molecular formula C18H15BrF3N3OS2 and a molecular weight of 490.37 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
PubChem CID2400661
Molecular FormulaC18H15BrF3N3OS2
Molecular Weight490.37 g/mol
Exact Mass488.98
IUPAC Name4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15BrF3N3OS2/c1-26-8-7-23-17-25(14(11-27-17)15-5-6-16(19)28-15)24-10-12-3-2-4-13(9-12)18(20,21)22/h2-6,9-11H,7-8H2,1H3/b23-17-,24-10?
InChIKeyCDBVTSJGLKNYOT-TYOFJABNSA-N
XLogP5.49
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (CID 2400661) is 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is CDBVTSJGLKNYOT-TYOFJABNSA-N. The full InChI is InChI=1S/C18H15BrF3N3OS2/c1-26-8-7-23-17-25(14(11-27-17)15-5-6-16(19)28-15)24-10-12-3-2-4-13(9-12)18(20,21)22/h2-6,9-11H,7-8H2,1H3/b23-17-,24-10?.
What are the key properties of 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 490.37 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2400661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).