4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine

C16H21N3O2S — CID 71741286

IUPAC4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1
InChIInChI=1S/C16H21N3O2S/c1-5-6-11(2)18-19-16-17-14(10-22-16)13-8-7-12(20-3)9-15(13)21-4/h7-10H,5-6H2,1-4H3,(H,17,19)/b18-11+
InChIKeyDHVKCVCIQREYAY-WOJGMQOQSA-N
MW319.43 g/mol
LogP4.42
Rot. Bonds7

About 4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine

4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine (PubChem CID 71741286) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine
PubChem CID71741286
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1
InChIInChI=1S/C16H21N3O2S/c1-5-6-11(2)18-19-16-17-14(10-22-16)13-8-7-12(20-3)9-15(13)21-4/h7-10H,5-6H2,1-4H3,(H,17,19)/b18-11+
InChIKeyDHVKCVCIQREYAY-WOJGMQOQSA-N
XLogP4.42
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine (CID 71741286) is 4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine is CCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine?
The InChIKey is DHVKCVCIQREYAY-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-5-6-11(2)18-19-16-17-14(10-22-16)13-8-7-12(20-3)9-15(13)21-4/h7-10H,5-6H2,1-4H3,(H,17,19)/b18-11+.
What are the key properties of 4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine?
4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine has a molecular weight of 319.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-N-[(E)-pentan-2-ylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 71741286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).