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

C18H25N3O2S — CID 71739422

IUPAC4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESCCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1
InChIInChI=1S/C18H25N3O2S/c1-5-6-7-8-13(2)20-21-18-19-16(12-24-18)15-10-9-14(22-3)11-17(15)23-4/h9-12H,5-8H2,1-4H3,(H,19,21)/b20-13+
InChIKeyNXGBXCJGBGFMBY-DEDYPNTBSA-N
MW347.48 g/mol
LogP5.20
Rot. Bonds9

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

4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine (PubChem CID 71739422) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine
PubChem CID71739422
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESCCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1
InChIInChI=1S/C18H25N3O2S/c1-5-6-7-8-13(2)20-21-18-19-16(12-24-18)15-10-9-14(22-3)11-17(15)23-4/h9-12H,5-8H2,1-4H3,(H,19,21)/b20-13+
InChIKeyNXGBXCJGBGFMBY-DEDYPNTBSA-N
XLogP5.20
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-heptan-2-ylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine (CID 71739422) is 4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine is CCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine?
The InChIKey is NXGBXCJGBGFMBY-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-5-6-7-8-13(2)20-21-18-19-16(12-24-18)15-10-9-14(22-3)11-17(15)23-4/h9-12H,5-8H2,1-4H3,(H,19,21)/b20-13+.
What are the key properties of 4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine?
4-(2,4-dimethoxyphenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine has a molecular weight of 347.48 g/mol, XLogP of 5.20, 9 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)-heptan-2-ylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 71739422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).