5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine

C20H15Cl3N4S — CID 58910809

IUPAC5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3nc(Nc4cc(Cl)c(Cl)cc4Cl)sc3C)cc2)cn1
InChIInChI=1S/C20H15Cl3N4S/c1-11-9-27(10-24-11)14-5-3-13(4-6-14)19-12(2)28-20(26-19)25-18-8-16(22)15(21)7-17(18)23/h3-10H,1-2H3,(H,25,26)
InChIKeyJZZBINOZSDVTCM-UHFFFAOYSA-N
MW449.79 g/mol
LogP7.32
Rot. Bonds4

About 5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine

5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine (PubChem CID 58910809) has the molecular formula C20H15Cl3N4S and a molecular weight of 449.79 g/mol. Its IUPAC name is 5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine
PubChem CID58910809
Molecular FormulaC20H15Cl3N4S
Molecular Weight449.79 g/mol
Exact Mass448.01
IUPAC Name5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3nc(Nc4cc(Cl)c(Cl)cc4Cl)sc3C)cc2)cn1
InChIInChI=1S/C20H15Cl3N4S/c1-11-9-27(10-24-11)14-5-3-13(4-6-14)19-12(2)28-20(26-19)25-18-8-16(22)15(21)7-17(18)23/h3-10H,1-2H3,(H,25,26)
InChIKeyJZZBINOZSDVTCM-UHFFFAOYSA-N
XLogP7.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.79
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine (CID 58910809) is 5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine is Cc1cn(-c2ccc(-c3nc(Nc4cc(Cl)c(Cl)cc4Cl)sc3C)cc2)cn1.
What is the InChIKey of 5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine?
The InChIKey is JZZBINOZSDVTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N4S/c1-11-9-27(10-24-11)14-5-3-13(4-6-14)19-12(2)28-20(26-19)25-18-8-16(22)15(21)7-17(18)23/h3-10H,1-2H3,(H,25,26).
What are the key properties of 5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine?
5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 449.79 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58910809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).