bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc

C32H24N4O2S2Zn — CID 135539792

IUPACbis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc
SMILESOc1ccccc1/C=N/c1nc(-c2ccccc2)cs1.Oc1ccccc1/C=N/c1nc(-c2ccccc2)cs1.[Zn]
InChIInChI=1S/2C16H12N2OS.Zn/c2*19-15-9-5-4-8-13(15)10-17-16-18-14(11-20-16)12-6-2-1-3-7-12;/h2*1-11,19H;/b2*17-10+;
InChIKeyMCYIFUWZDXFNHI-WVWZWRPUSA-N
MW626.09 g/mol
LogP8.53
Rot. Bonds6

About bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc

bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc (PubChem CID 135539792) has the molecular formula C32H24N4O2S2Zn and a molecular weight of 626.09 g/mol. Its IUPAC name is bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc.

Molecular Properties

Compound Namebis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc
PubChem CID135539792
Molecular FormulaC32H24N4O2S2Zn
Molecular Weight626.09 g/mol
Exact Mass624.06
IUPAC Namebis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc
SMILESOc1ccccc1/C=N/c1nc(-c2ccccc2)cs1.Oc1ccccc1/C=N/c1nc(-c2ccccc2)cs1.[Zn]
InChIInChI=1S/2C16H12N2OS.Zn/c2*19-15-9-5-4-8-13(15)10-17-16-18-14(11-20-16)12-6-2-1-3-7-12;/h2*1-11,19H;/b2*17-10+;
InChIKeyMCYIFUWZDXFNHI-WVWZWRPUSA-N
XLogP8.53
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.09
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc?
The IUPAC name of bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc (CID 135539792) is bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc.
What is the SMILES notation for bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc?
The canonical SMILES for bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc is Oc1ccccc1/C=N/c1nc(-c2ccccc2)cs1.Oc1ccccc1/C=N/c1nc(-c2ccccc2)cs1.[Zn].
What is the InChIKey of bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc?
The InChIKey is MCYIFUWZDXFNHI-WVWZWRPUSA-N. The full InChI is InChI=1S/2C16H12N2OS.Zn/c2*19-15-9-5-4-8-13(15)10-17-16-18-14(11-20-16)12-6-2-1-3-7-12;/h2*1-11,19H;/b2*17-10+;.
What are the key properties of bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc?
bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc has a molecular weight of 626.09 g/mol, XLogP of 8.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc is sourced from PubChem (CID 135539792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).