3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine

C17H13BrFN3S — CID 2383522

IUPAC3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cccc(Br)c1
InChIInChI=1S/C17H13BrFN3S/c1-20-17-22(21-10-12-3-2-4-14(18)9-12)16(11-23-17)13-5-7-15(19)8-6-13/h2-11H,1H3/b20-17-,21-10?
InChIKeyTYIXSTAGRVTXTI-GTAFPLHQSA-N
MW390.28 g/mol
LogP4.53
Rot. Bonds3

About 3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine

3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine (PubChem CID 2383522) has the molecular formula C17H13BrFN3S and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
PubChem CID2383522
Molecular FormulaC17H13BrFN3S
Molecular Weight390.28 g/mol
Exact Mass389.00
IUPAC Name3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cccc(Br)c1
InChIInChI=1S/C17H13BrFN3S/c1-20-17-22(21-10-12-3-2-4-14(18)9-12)16(11-23-17)13-5-7-15(19)8-6-13/h2-11H,1H3/b20-17-,21-10?
InChIKeyTYIXSTAGRVTXTI-GTAFPLHQSA-N
XLogP4.53
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
The IUPAC name of 3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine (CID 2383522) is 3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
The InChIKey is TYIXSTAGRVTXTI-GTAFPLHQSA-N. The full InChI is InChI=1S/C17H13BrFN3S/c1-20-17-22(21-10-12-3-2-4-14(18)9-12)16(11-23-17)13-5-7-15(19)8-6-13/h2-11H,1H3/b20-17-,21-10?.
What are the key properties of 3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine has a molecular weight of 390.28 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2383522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).