3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one

C19H15ClN5O2S+ — CID 10386949

IUPAC3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(/C=N/Nc2nc(-c3c(=O)o[nH][n+]3-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C19H14ClN5O2S/c1-12-2-4-13(5-3-12)10-21-23-19-22-16(11-28-19)17-18(26)27-24-25(17)15-8-6-14(20)7-9-15/h2-11H,1H3,(H-,22,23,24,26)/p+1/b21-10+
InChIKeyAKBNKZOFTAKNAZ-UFFVCSGVSA-O
MW412.88 g/mol
LogP3.78
Rot. Bonds5

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

3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one (PubChem CID 10386949) has the molecular formula C19H15ClN5O2S+ and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one
PubChem CID10386949
Molecular FormulaC19H15ClN5O2S+
Molecular Weight412.88 g/mol
Exact Mass412.06
IUPAC Name3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(/C=N/Nc2nc(-c3c(=O)o[nH][n+]3-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C19H14ClN5O2S/c1-12-2-4-13(5-3-12)10-21-23-19-22-16(11-28-19)17-18(26)27-24-25(17)15-8-6-14(20)7-9-15/h2-11H,1H3,(H-,22,23,24,26)/p+1/b21-10+
InChIKeyAKBNKZOFTAKNAZ-UFFVCSGVSA-O
XLogP3.78
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 10339561
4-(4-fluorophenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6004442
4-(4-chlorophenyl)-N-[(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 5230372
3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
CID 10092800
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 42336469
4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 10106608
6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3123909
N-[[4-(4-chlorophenyl)sulfonylphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617650
N-[[4-(4-chlorophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617133
4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 4873244
4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 135608314
4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 135714039

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one (CID 10386949) is 3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one is Cc1ccc(/C=N/Nc2nc(-c3c(=O)o[nH][n+]3-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is AKBNKZOFTAKNAZ-UFFVCSGVSA-O. The full InChI is InChI=1S/C19H14ClN5O2S/c1-12-2-4-13(5-3-12)10-21-23-19-22-16(11-28-19)17-18(26)27-24-25(17)15-8-6-14(20)7-9-15/h2-11H,1H3,(H-,22,23,24,26)/p+1/b21-10+.
What are the key properties of 3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one?
3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 412.88 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 10386949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).