4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine

C21H16BrN3S2 — CID 3472396

IUPAC4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3cccc(Br)c3)n2N=Cc2cccs2)cc1
InChIInChI=1S/C21H16BrN3S2/c1-15-7-9-18(10-8-15)24-21-25(23-13-19-6-3-11-26-19)20(14-27-21)16-4-2-5-17(22)12-16/h2-14H,1H3/b23-13?,24-21-
InChIKeyZFWRERRXORKKFC-HKQCODESSA-N
MW454.42 g/mol
LogP6.46
Rot. Bonds4

About 4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine

4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 3472396) has the molecular formula C21H16BrN3S2 and a molecular weight of 454.42 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID3472396
Molecular FormulaC21H16BrN3S2
Molecular Weight454.42 g/mol
Exact Mass453.00
IUPAC Name4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3cccc(Br)c3)n2N=Cc2cccs2)cc1
InChIInChI=1S/C21H16BrN3S2/c1-15-7-9-18(10-8-15)24-21-25(23-13-19-6-3-11-26-19)20(14-27-21)16-4-2-5-17(22)12-16/h2-14H,1H3/b23-13?,24-21-
InChIKeyZFWRERRXORKKFC-HKQCODESSA-N
XLogP6.46
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine (CID 3472396) is 4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3cccc(Br)c3)n2N=Cc2cccs2)cc1.
What is the InChIKey of 4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is ZFWRERRXORKKFC-HKQCODESSA-N. The full InChI is InChI=1S/C21H16BrN3S2/c1-15-7-9-18(10-8-15)24-21-25(23-13-19-6-3-11-26-19)20(14-27-21)16-4-2-5-17(22)12-16/h2-14H,1H3/b23-13?,24-21-.
What are the key properties of 4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine?
4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 454.42 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 3472396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).