5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine

C17H19N3S — CID 144794169

IUPAC5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine
SMILESC=C/C(=C(\N=C)c1ccccc1)c1cnc(NCCC)s1
InChIInChI=1S/C17H19N3S/c1-4-11-19-17-20-12-15(21-17)14(5-2)16(18-3)13-9-7-6-8-10-13/h5-10,12H,2-4,11H2,1H3,(H,19,20)/b16-14+
InChIKeyOJTHQPAAURMKGZ-JQIJEIRASA-N
MW297.43 g/mol
LogP4.72
Rot. Bonds7

About 5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine

5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 144794169) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine
PubChem CID144794169
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine
SMILESC=C/C(=C(\N=C)c1ccccc1)c1cnc(NCCC)s1
InChIInChI=1S/C17H19N3S/c1-4-11-19-17-20-12-15(21-17)14(5-2)16(18-3)13-9-7-6-8-10-13/h5-10,12H,2-4,11H2,1H3,(H,19,20)/b16-14+
InChIKeyOJTHQPAAURMKGZ-JQIJEIRASA-N
XLogP4.72
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine (CID 144794169) is 5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine is C=C/C(=C(\N=C)c1ccccc1)c1cnc(NCCC)s1.
What is the InChIKey of 5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is OJTHQPAAURMKGZ-JQIJEIRASA-N. The full InChI is InChI=1S/C17H19N3S/c1-4-11-19-17-20-12-15(21-17)14(5-2)16(18-3)13-9-7-6-8-10-13/h5-10,12H,2-4,11H2,1H3,(H,19,20)/b16-14+.
What are the key properties of 5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine?
5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine has a molecular weight of 297.43 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-1-(methylideneamino)-1-phenylbuta-1,3-dien-2-yl]-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 144794169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).