N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide

C22H20F2N4O2S — CID 2112837

IUPACN-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H20F2N4O2S/c1-3-12-25-22-28(26-13-16-4-8-18(9-5-16)27-15(2)29)20(14-31-22)17-6-10-19(11-7-17)30-21(23)24/h3-11,13-14,21H,1,12H2,2H3,(H,27,29)/b25-22-,26-13?
InChIKeyKZPIGYNNUXZWOS-WXBJDTIJSA-N
MW442.49 g/mol
LogP4.75
Rot. Bonds8

About N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide

N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide (PubChem CID 2112837) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide
PubChem CID2112837
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC NameN-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H20F2N4O2S/c1-3-12-25-22-28(26-13-16-4-8-18(9-5-16)27-15(2)29)20(14-31-22)17-6-10-19(11-7-17)30-21(23)24/h3-11,13-14,21H,1,12H2,2H3,(H,27,29)/b25-22-,26-13?
InChIKeyKZPIGYNNUXZWOS-WXBJDTIJSA-N
XLogP4.75
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide (CID 2112837) is N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide is C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide?
The InChIKey is KZPIGYNNUXZWOS-WXBJDTIJSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-3-12-25-22-28(26-13-16-4-8-18(9-5-16)27-15(2)29)20(14-31-22)17-6-10-19(11-7-17)30-21(23)24/h3-11,13-14,21H,1,12H2,2H3,(H,27,29)/b25-22-,26-13?.
What are the key properties of N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide?
N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide has a molecular weight of 442.49 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide is sourced from PubChem (CID 2112837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).