N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide

C29H20BrF3N4O2S2 — CID 51040617

IUPACN-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(-c2cccc(C(F)(F)F)c2)n1)N/N=C/c1cccc(OCc2csc(-c3ccc(Br)cc3)n2)c1
InChIInChI=1S/C29H20BrF3N4O2S2/c30-22-9-7-19(8-10-22)27-36-24(17-41-27)15-39-25-6-1-3-18(11-25)14-34-37-26(38)13-23-16-40-28(35-23)20-4-2-5-21(12-20)29(31,32)33/h1-12,14,16-17H,13,15H2,(H,37,38)/b34-14+
InChIKeyQYEDMKLTTBOUHR-HBHSWBPBSA-N
MW657.54 g/mol
LogP7.99
Rot. Bonds9

About N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide

N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 51040617) has the molecular formula C29H20BrF3N4O2S2 and a molecular weight of 657.54 g/mol. Its IUPAC name is N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
PubChem CID51040617
Molecular FormulaC29H20BrF3N4O2S2
Molecular Weight657.54 g/mol
Exact Mass656.02
IUPAC NameN-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(-c2cccc(C(F)(F)F)c2)n1)N/N=C/c1cccc(OCc2csc(-c3ccc(Br)cc3)n2)c1
InChIInChI=1S/C29H20BrF3N4O2S2/c30-22-9-7-19(8-10-22)27-36-24(17-41-27)15-39-25-6-1-3-18(11-25)14-34-37-26(38)13-23-16-40-28(35-23)20-4-2-5-21(12-20)29(31,32)33/h1-12,14,16-17H,13,15H2,(H,37,38)/b34-14+
InChIKeyQYEDMKLTTBOUHR-HBHSWBPBSA-N
XLogP7.99
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.54
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338187
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 8882699
N-[(3-fluorophenyl)methylideneamino]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 139238045
N-[(Z)-(3-fluorophenyl)methylideneamino]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8882365
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110340765
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 6269141
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 137062440
2-(4-bromophenyl)-N-[(Z)-[3-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 98050626
2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
CID 166189607
2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1139883
N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 4128401
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8882743

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide (CID 51040617) is N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide is O=C(Cc1csc(-c2cccc(C(F)(F)F)c2)n1)N/N=C/c1cccc(OCc2csc(-c3ccc(Br)cc3)n2)c1.
What is the InChIKey of N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is QYEDMKLTTBOUHR-HBHSWBPBSA-N. The full InChI is InChI=1S/C29H20BrF3N4O2S2/c30-22-9-7-19(8-10-22)27-36-24(17-41-27)15-39-25-6-1-3-18(11-25)14-34-37-26(38)13-23-16-40-28(35-23)20-4-2-5-21(12-20)29(31,32)33/h1-12,14,16-17H,13,15H2,(H,37,38)/b34-14+.
What are the key properties of N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide?
N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 657.54 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 51040617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).