3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine

C22H26BrN3OS — CID 2131390

IUPAC3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine
SMILESCOc1ccc(-c2cs/c(=N\c3ccccc3)n2CCCNC(C)C)cc1Br
InChIInChI=1S/C22H26BrN3OS/c1-16(2)24-12-7-13-26-20(17-10-11-21(27-3)19(23)14-17)15-28-22(26)25-18-8-5-4-6-9-18/h4-6,8-11,14-16,24H,7,12-13H2,1-3H3/b25-22-
InChIKeyKWZWVGBNPPTKKE-LVWGJNHUSA-N
MW460.44 g/mol
LogP5.61
Rot. Bonds8

About 3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine

3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 2131390) has the molecular formula C22H26BrN3OS and a molecular weight of 460.44 g/mol. Its IUPAC name is 3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine
PubChem CID2131390
Molecular FormulaC22H26BrN3OS
Molecular Weight460.44 g/mol
Exact Mass459.10
IUPAC Name3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine
SMILESCOc1ccc(-c2cs/c(=N\c3ccccc3)n2CCCNC(C)C)cc1Br
InChIInChI=1S/C22H26BrN3OS/c1-16(2)24-12-7-13-26-20(17-10-11-21(27-3)19(23)14-17)15-28-22(26)25-18-8-5-4-6-9-18/h4-6,8-11,14-16,24H,7,12-13H2,1-3H3/b25-22-
InChIKeyKWZWVGBNPPTKKE-LVWGJNHUSA-N
XLogP5.61
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine (CID 2131390) is 3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine is COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCCNC(C)C)cc1Br.
What is the InChIKey of 3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is KWZWVGBNPPTKKE-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H26BrN3OS/c1-16(2)24-12-7-13-26-20(17-10-11-21(27-3)19(23)14-17)15-28-22(26)25-18-8-5-4-6-9-18/h4-6,8-11,14-16,24H,7,12-13H2,1-3H3/b25-22-.
What are the key properties of 3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine?
3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 460.44 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 2131390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).