4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate

C22H14ClN5O3S — CID 10647801

IUPAC4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
SMILES[O-]c1on[n+](-c2ccccc2)c1-c1csc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C22H14ClN5O3S/c23-15-8-6-14(7-9-15)19-11-10-17(30-19)12-24-26-22-25-18(13-32-22)20-21(29)31-27-28(20)16-4-2-1-3-5-16/h1-13H,(H-,25,26,27,29)/b24-12+
InChIKeyWILHBUMHNIUMKB-WYMPLXKRSA-N
MW463.91 g/mol
LogP4.51
Rot. Bonds6

About 4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate

4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 10647801) has the molecular formula C22H14ClN5O3S and a molecular weight of 463.91 g/mol. Its IUPAC name is 4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID10647801
Molecular FormulaC22H14ClN5O3S
Molecular Weight463.91 g/mol
Exact Mass463.05
IUPAC Name4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
SMILES[O-]c1on[n+](-c2ccccc2)c1-c1csc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C22H14ClN5O3S/c23-15-8-6-14(7-9-15)19-11-10-17(30-19)12-24-26-22-25-18(13-32-22)20-21(29)31-27-28(20)16-4-2-1-3-5-16/h1-13H,(H-,25,26,27,29)/b24-12+
InChIKeyWILHBUMHNIUMKB-WYMPLXKRSA-N
XLogP4.51
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 54.51
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
3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
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3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
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4-(2,4-dichlorophenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-amine
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4-(4-chlorophenyl)-N-(1H-indol-3-ylmethylideneamino)-1,3-thiazol-2-amine
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CID 21208900
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]pyridin-3-amine
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4-(4-chlorophenyl)-N-[(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 5230372
4-(4-chlorophenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
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4-(4-chlorophenyl)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine
CID 110534611
4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 10339561

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 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) is 4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate is [O-]c1on[n+](-c2ccccc2)c1-c1csc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)n1.
What is the InChIKey of 4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is WILHBUMHNIUMKB-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H14ClN5O3S/c23-15-8-6-14(7-9-15)19-11-10-17(30-19)12-24-26-22-25-18(13-32-22)20-21(29)31-27-28(20)16-4-2-1-3-5-16/h1-13H,(H-,25,26,27,29)/b24-12+.
What are the key properties of 4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate?
4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 463.91 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 10647801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).