N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C19H15BrN2O3S — CID 3426002

IUPACN-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2)S1
InChIInChI=1S/C19H15BrN2O3S/c1-12(23)21-19-22-18(24)17(26-19)10-14-9-15(20)7-8-16(14)25-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22,23,24)
InChIKeyOCARPJBRKXSVJT-UHFFFAOYSA-N
MW431.31 g/mol
LogP4.13
Rot. Bonds4

About N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 3426002) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID3426002
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC NameN-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2)S1
InChIInChI=1S/C19H15BrN2O3S/c1-12(23)21-19-22-18(24)17(26-19)10-14-9-15(20)7-8-16(14)25-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22,23,24)
InChIKeyOCARPJBRKXSVJT-UHFFFAOYSA-N
XLogP4.13
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 3426002) is N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CC(=O)NC1=NC(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2)S1.
What is the InChIKey of N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is OCARPJBRKXSVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c1-12(23)21-19-22-18(24)17(26-19)10-14-9-15(20)7-8-16(14)25-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22,23,24).
What are the key properties of N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 431.31 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3426002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).