N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C21H21N3O2S — CID 168579187

IUPACN-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESC=CCOc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1OCC
InChIInChI=1S/C21H21N3O2S/c1-3-12-26-19-11-10-16(13-20(19)25-4-2)14-22-24-21-23-18(15-27-21)17-8-6-5-7-9-17/h3,5-11,13-15H,1,4,12H2,2H3,(H,23,24)
InChIKeyOOBOLPVUGHFCQG-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.22
Rot. Bonds9

About N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168579187) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168579187
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESC=CCOc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1OCC
InChIInChI=1S/C21H21N3O2S/c1-3-12-26-19-11-10-16(13-20(19)25-4-2)14-22-24-21-23-18(15-27-21)17-8-6-5-7-9-17/h3,5-11,13-15H,1,4,12H2,2H3,(H,23,24)
InChIKeyOOBOLPVUGHFCQG-UHFFFAOYSA-N
XLogP5.22
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845141
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277479
N-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576876
N-[(4-ethoxy-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577238
[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 168578714
N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578906
N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 27438623
[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168578713
[2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 126204331
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277708
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578846
N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578617

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168579187) is N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is C=CCOc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1OCC.
What is the InChIKey of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is OOBOLPVUGHFCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-3-12-26-19-11-10-16(13-20(19)25-4-2)14-22-24-21-23-18(15-27-21)17-8-6-5-7-9-17/h3,5-11,13-15H,1,4,12H2,2H3,(H,23,24).
What are the key properties of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 379.49 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168579187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).