chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate

C18H15ClN4O2SZn — CID 24895749

IUPACchlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate
SMILESCc1ccc([O-])c(/C=N/NC(=O)Nc2nc(-c3ccccc3)cs2)c1.Cl[Zn+]
InChIInChI=1S/C18H16N4O2S.ClH.Zn/c1-12-7-8-16(23)14(9-12)10-19-22-17(24)21-18-20-15(11-25-18)13-5-3-2-4-6-13;;/h2-11,23H,1H3,(H2,20,21,22,24);1H;/q;;+2/p-2/b19-10+;;
InChIKeyPRXDOSXVKNJLRY-DLFBYYCRSA-L
MW452.25 g/mol
LogP4.03
Rot. Bonds4

About chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate

chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate (PubChem CID 24895749) has the molecular formula C18H15ClN4O2SZn and a molecular weight of 452.25 g/mol. Its IUPAC name is chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Namechlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate
PubChem CID24895749
Molecular FormulaC18H15ClN4O2SZn
Molecular Weight452.25 g/mol
Exact Mass449.99
IUPAC Namechlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate
SMILESCc1ccc([O-])c(/C=N/NC(=O)Nc2nc(-c3ccccc3)cs2)c1.Cl[Zn+]
InChIInChI=1S/C18H16N4O2S.ClH.Zn/c1-12-7-8-16(23)14(9-12)10-19-22-17(24)21-18-20-15(11-25-18)13-5-3-2-4-6-13;;/h2-11,23H,1H3,(H2,20,21,22,24);1H;/q;;+2/p-2/b19-10+;;
InChIKeyPRXDOSXVKNJLRY-DLFBYYCRSA-L
XLogP4.03
TPSA89.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 135723550
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
1-(3,4-dichlorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 978585
2-[(2E)-2-benzylidenehydrazinyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 24865723
1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 19133974
1-phenyl-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 4274968
N-(4-methylphenyl)-2-[2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168578363
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
2-(6-methyl-1-benzofuran-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2598479
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 16619036
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 108747679
[3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
CID 168578894

Frequently Asked Questions

What is the IUPAC name of chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate?
The IUPAC name of chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate (CID 24895749) is chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate.
What is the SMILES notation for chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate?
The canonical SMILES for chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate is Cc1ccc([O-])c(/C=N/NC(=O)Nc2nc(-c3ccccc3)cs2)c1.Cl[Zn+].
What is the InChIKey of chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate?
The InChIKey is PRXDOSXVKNJLRY-DLFBYYCRSA-L. The full InChI is InChI=1S/C18H16N4O2S.ClH.Zn/c1-12-7-8-16(23)14(9-12)10-19-22-17(24)21-18-20-15(11-25-18)13-5-3-2-4-6-13;;/h2-11,23H,1H3,(H2,20,21,22,24);1H;/q;;+2/p-2/b19-10+;;.
What are the key properties of chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate?
chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate has a molecular weight of 452.25 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chlorozinc(1+);4-methyl-2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)carbamoylhydrazinylidene]methyl]phenolate is sourced from PubChem (CID 24895749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).