(E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine

C23H21N3OS — CID 6347452

IUPAC(E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine
SMILESC/C(=N/N=c1/sc(C)c(-c2ccccc2)n1Cc1ccco1)c1ccccc1
InChIInChI=1S/C23H21N3OS/c1-17(19-10-5-3-6-11-19)24-25-23-26(16-21-14-9-15-27-21)22(18(2)28-23)20-12-7-4-8-13-20/h3-15H,16H2,1-2H3/b24-17-,25-23+
InChIKeyMXMVABFBIVQHJH-LZEYSGSQSA-N
MW387.51 g/mol
LogP5.49
Rot. Bonds5

About (E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine

(E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine (PubChem CID 6347452) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is (E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine
PubChem CID6347452
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name(E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine
SMILESC/C(=N/N=c1/sc(C)c(-c2ccccc2)n1Cc1ccco1)c1ccccc1
InChIInChI=1S/C23H21N3OS/c1-17(19-10-5-3-6-11-19)24-25-23-26(16-21-14-9-15-27-21)22(18(2)28-23)20-12-7-4-8-13-20/h3-15H,16H2,1-2H3/b24-17-,25-23+
InChIKeyMXMVABFBIVQHJH-LZEYSGSQSA-N
XLogP5.49
TPSA42.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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 (E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine (CID 6347452) is (E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine is C/C(=N/N=c1/sc(C)c(-c2ccccc2)n1Cc1ccco1)c1ccccc1.
What is the InChIKey of (E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is MXMVABFBIVQHJH-LZEYSGSQSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-17(19-10-5-3-6-11-19)24-25-23-26(16-21-14-9-15-27-21)22(18(2)28-23)20-12-7-4-8-13-20/h3-15H,16H2,1-2H3/b24-17-,25-23+.
What are the key properties of (E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine?
(E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 387.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-ylmethyl)-5-methyl-4-phenyl-N-[(Z)-1-phenylethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6347452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).