N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine

C21H23N3O2S — CID 110533642

IUPACN-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCOc1cccc(/C=N\Nc2nc(-c3ccc(OC)cc3)cs2)c1
InChIInChI=1S/C21H23N3O2S/c1-3-4-12-26-19-7-5-6-16(13-19)14-22-24-21-23-20(15-27-21)17-8-10-18(25-2)11-9-17/h5-11,13-15H,3-4,12H2,1-2H3,(H,23,24)/b22-14-
InChIKeyBFQTYZLDWOJKKH-HMAPJEAMSA-N
MW381.50 g/mol
LogP5.44
Rot. Bonds9

About N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine

N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 110533642) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
PubChem CID110533642
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCOc1cccc(/C=N\Nc2nc(-c3ccc(OC)cc3)cs2)c1
InChIInChI=1S/C21H23N3O2S/c1-3-4-12-26-19-7-5-6-16(13-19)14-22-24-21-23-20(15-27-21)17-8-10-18(25-2)11-9-17/h5-11,13-15H,3-4,12H2,1-2H3,(H,23,24)/b22-14-
InChIKeyBFQTYZLDWOJKKH-HMAPJEAMSA-N
XLogP5.44
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.44
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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Related Compounds

N-[(Z)-(4-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110533621
N-[(3-methoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 3138871
4-(4-methoxyphenyl)-N-[(Z)-(4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110534560
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277708
4-(3-methoxyphenyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110536570
N-[(Z)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42336780
N-[(Z)-(4-hexoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42337314
N-[(Z)-(3-propoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
CID 110533759
4-(4-chlorophenyl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 27270491
4-(2,4-dimethylphenyl)-N-[(Z)-(3-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110534703
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 6308548
N-[(3,5-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576843

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine (CID 110533642) is N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine is CCCCOc1cccc(/C=N\Nc2nc(-c3ccc(OC)cc3)cs2)c1.
What is the InChIKey of N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is BFQTYZLDWOJKKH-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-4-12-26-19-7-5-6-16(13-19)14-22-24-21-23-20(15-27-21)17-8-10-18(25-2)11-9-17/h5-11,13-15H,3-4,12H2,1-2H3,(H,23,24)/b22-14-.
What are the key properties of N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 381.50 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110533642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).