N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine

C21H17N3S — CID 11393768

IUPACN-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(N/N=C/c3ccccc3)n2)c2cccccc1-2
InChIInChI=1S/C21H17N3S/c1-15-12-19(18-11-7-3-6-10-17(15)18)20-14-25-21(23-20)24-22-13-16-8-4-2-5-9-16/h2-14H,1H3,(H,23,24)/b22-13+
InChIKeyKYHCEEGEMIMIIC-LPYMAVHISA-N
MW343.46 g/mol
LogP5.67
Rot. Bonds4

About N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine

N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine (PubChem CID 11393768) has the molecular formula C21H17N3S and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine
PubChem CID11393768
Molecular FormulaC21H17N3S
Molecular Weight343.46 g/mol
Exact Mass343.11
IUPAC NameN-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(N/N=C/c3ccccc3)n2)c2cccccc1-2
InChIInChI=1S/C21H17N3S/c1-15-12-19(18-11-7-3-6-10-17(15)18)20-14-25-21(23-20)24-22-13-16-8-4-2-5-9-16/h2-14H,1H3,(H,23,24)/b22-13+
InChIKeyKYHCEEGEMIMIIC-LPYMAVHISA-N
XLogP5.67
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine
CID 11436742
N-(cyclopentylideneamino)-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine
CID 11404462
4-(2,4-dimethylphenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-amine
CID 110538193
N-[(Z)-(4-bromophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110533320
3-[(Z)-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110537464
4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide
CID 21203586
4-(2-methoxyphenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 8878425
N-(benzylideneamino)-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-amine
CID 2745608
2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168576884
N-[(4-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579078
N-[(3-fluoro-5-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577384
N-(benzylideneamino)-4-tert-butyl-1,3-thiazol-2-amine
CID 2880844

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine (CID 11393768) is N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine is Cc1cc(-c2csc(N/N=C/c3ccccc3)n2)c2cccccc1-2.
What is the InChIKey of N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine?
The InChIKey is KYHCEEGEMIMIIC-LPYMAVHISA-N. The full InChI is InChI=1S/C21H17N3S/c1-15-12-19(18-11-7-3-6-10-17(15)18)20-14-25-21(23-20)24-22-13-16-8-4-2-5-9-16/h2-14H,1H3,(H,23,24)/b22-13+.
What are the key properties of N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine?
N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine has a molecular weight of 343.46 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 11393768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).