4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine

C17H17N3O2S — CID 6864771

IUPAC4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine
SMILESCCOc1ccc(-c2nc(N/N=C/c3ccco3)sc2C)cc1
InChIInChI=1S/C17H17N3O2S/c1-3-21-14-8-6-13(7-9-14)16-12(2)23-17(19-16)20-18-11-15-5-4-10-22-15/h4-11H,3H2,1-2H3,(H,19,20)/b18-11+
InChIKeyGXEOWQXHALIGNR-WOJGMQOQSA-N
MW327.41 g/mol
LogP4.56
Rot. Bonds6

About 4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine

4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine (PubChem CID 6864771) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine
PubChem CID6864771
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine
SMILESCCOc1ccc(-c2nc(N/N=C/c3ccco3)sc2C)cc1
InChIInChI=1S/C17H17N3O2S/c1-3-21-14-8-6-13(7-9-14)16-12(2)23-17(19-16)20-18-11-15-5-4-10-22-15/h4-11H,3H2,1-2H3,(H,19,20)/b18-11+
InChIKeyGXEOWQXHALIGNR-WOJGMQOQSA-N
XLogP4.56
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_furan_A(6)', '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-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine (CID 6864771) is 4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine is CCOc1ccc(-c2nc(N/N=C/c3ccco3)sc2C)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine?
The InChIKey is GXEOWQXHALIGNR-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-21-14-8-6-13(7-9-14)16-12(2)23-17(19-16)20-18-11-15-5-4-10-22-15/h4-11H,3H2,1-2H3,(H,19,20)/b18-11+.
What are the key properties of 4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine?
4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine has a molecular weight of 327.41 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 6864771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).