4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine

C22H25N3OS — CID 71452027

IUPAC4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESC/C(COc1ccccc1)=N\Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C22H25N3OS/c1-16(14-26-19-8-6-5-7-9-19)24-25-21-23-20(15-27-21)17-10-12-18(13-11-17)22(2,3)4/h5-13,15H,14H2,1-4H3,(H,23,25)/b24-16+
InChIKeyLTOZSXUUSXNHIH-LFVJCYFKSA-N
MW379.53 g/mol
LogP5.97
Rot. Bonds6

About 4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine

4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine (PubChem CID 71452027) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine
PubChem CID71452027
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESC/C(COc1ccccc1)=N\Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C22H25N3OS/c1-16(14-26-19-8-6-5-7-9-19)24-25-21-23-20(15-27-21)17-10-12-18(13-11-17)22(2,3)4/h5-13,15H,14H2,1-4H3,(H,23,25)/b24-16+
InChIKeyLTOZSXUUSXNHIH-LFVJCYFKSA-N
XLogP5.97
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine (CID 71452027) is 4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine is C/C(COc1ccccc1)=N\Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1.
What is the InChIKey of 4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
The InChIKey is LTOZSXUUSXNHIH-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-16(14-26-19-8-6-5-7-9-19)24-25-21-23-20(15-27-21)17-10-12-18(13-11-17)22(2,3)4/h5-13,15H,14H2,1-4H3,(H,23,25)/b24-16+.
What are the key properties of 4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine has a molecular weight of 379.53 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 71452027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).