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

C19H17BrN4O2S — CID 110338187

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESNc1nc(CC(=O)N/N=C/c2cccc(OCc3ccc(Br)cc3)c2)cs1
InChIInChI=1S/C19H17BrN4O2S/c20-15-6-4-13(5-7-15)11-26-17-3-1-2-14(8-17)10-22-24-18(25)9-16-12-27-19(21)23-16/h1-8,10,12H,9,11H2,(H2,21,23)(H,24,25)/b22-10+
InChIKeyPEXDDKCIZXLWHW-LSHDLFTRSA-N
MW445.34 g/mol
LogP3.76
Rot. Bonds7

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

2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 110338187) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID110338187
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESNc1nc(CC(=O)N/N=C/c2cccc(OCc3ccc(Br)cc3)c2)cs1
InChIInChI=1S/C19H17BrN4O2S/c20-15-6-4-13(5-7-15)11-26-17-3-1-2-14(8-17)10-22-24-18(25)9-16-12-27-19(21)23-16/h1-8,10,12H,9,11H2,(H2,21,23)(H,24,25)/b22-10+
InChIKeyPEXDDKCIZXLWHW-LSHDLFTRSA-N
XLogP3.76
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.76
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'}

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110340765
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 110337161
2-(4-bromophenyl)-N-[(Z)-[3-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 98050626
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
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 110337317
N-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143842
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338738
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 4128401
2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide
CID 6272239
N-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 126375359
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 8882699

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 110338187) is 2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is Nc1nc(CC(=O)N/N=C/c2cccc(OCc3ccc(Br)cc3)c2)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is PEXDDKCIZXLWHW-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c20-15-6-4-13(5-7-15)11-26-17-3-1-2-14(8-17)10-22-24-18(25)9-16-12-27-19(21)23-16/h1-8,10,12H,9,11H2,(H2,21,23)(H,24,25)/b22-10+.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 445.34 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 110338187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).