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

C19H27N3O2S — CID 71739424

IUPAC4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESCCCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1
InChIInChI=1S/C19H27N3O2S/c1-5-6-7-8-9-14(2)21-22-19-20-17(13-25-19)16-11-10-15(23-3)12-18(16)24-4/h10-13H,5-9H2,1-4H3,(H,20,22)/b21-14+
InChIKeyOZZBLXBYTQKEBH-KGENOOAVSA-N
MW361.51 g/mol
LogP5.59
Rot. Bonds10

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

4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine (PubChem CID 71739424) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine
PubChem CID71739424
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESCCCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1
InChIInChI=1S/C19H27N3O2S/c1-5-6-7-8-9-14(2)21-22-19-20-17(13-25-19)16-11-10-15(23-3)12-18(16)24-4/h10-13H,5-9H2,1-4H3,(H,20,22)/b21-14+
InChIKeyOZZBLXBYTQKEBH-KGENOOAVSA-N
XLogP5.59
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.59
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)-octan-2-ylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine (CID 71739424) is 4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine is CCCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine?
The InChIKey is OZZBLXBYTQKEBH-KGENOOAVSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-5-6-7-8-9-14(2)21-22-19-20-17(13-25-19)16-11-10-15(23-3)12-18(16)24-4/h10-13H,5-9H2,1-4H3,(H,20,22)/b21-14+.
What are the key properties of 4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine?
4-(2,4-dimethoxyphenyl)-N-[(E)-octan-2-ylideneamino]-1,3-thiazol-2-amine has a molecular weight of 361.51 g/mol, XLogP of 5.59, 10 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)-octan-2-ylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 71739424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).