3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate

C20H17N5O3S — CID 10092800

IUPAC3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2-c2csc(N/N=C/c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C20H17N5O3S/c1-13-3-5-14(6-4-13)11-21-23-20-22-17(12-29-20)18-19(26)28-24-25(18)15-7-9-16(27-2)10-8-15/h3-12H,1-2H3,(H-,22,23,24,26)/b21-11+
InChIKeyAAVPBVSCSQBGSP-SRZZPIQSSA-N
MW407.46 g/mol
LogP2.91
Rot. Bonds6

About 3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate (PubChem CID 10092800) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
PubChem CID10092800
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2-c2csc(N/N=C/c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C20H17N5O3S/c1-13-3-5-14(6-4-13)11-21-23-20-22-17(12-29-20)18-19(26)28-24-25(18)15-7-9-16(27-2)10-8-15/h3-12H,1-2H3,(H-,22,23,24,26)/b21-11+
InChIKeyAAVPBVSCSQBGSP-SRZZPIQSSA-N
XLogP2.91
TPSA99.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
CID 10067270
4-(3-methoxyphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
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4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
CID 10647801
4-[(Z)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
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4-(2-methoxyphenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 8878425
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 5230090
N-[(4-methoxyphenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 2332955
N-[(3-methoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 3138871
4-(2,4-dimethoxyphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110535315
4-(4-methoxyphenyl)-N-[(Z)-(4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110534560
N-[(Z)-(4-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110533621
3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one
CID 10386949

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate (CID 10092800) is 3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2-c2csc(N/N=C/c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate?
The InChIKey is AAVPBVSCSQBGSP-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-13-3-5-14(6-4-13)11-21-23-20-22-17(12-29-20)18-19(26)28-24-25(18)15-7-9-16(27-2)10-8-15/h3-12H,1-2H3,(H-,22,23,24,26)/b21-11+.
What are the key properties of 3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate has a molecular weight of 407.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 10092800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).