N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide

C21H15BrClN5O2S — CID 11820743

IUPACN-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide
SMILESO=C(COc1cnccn1)N/N=c1\scc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H15BrClN5O2S/c22-15-3-1-14(2-4-15)18-13-31-21(28(18)17-7-5-16(23)6-8-17)27-26-19(29)12-30-20-11-24-9-10-25-20/h1-11,13H,12H2,(H,26,29)/b27-21-
InChIKeyJEINEIOPFSGFKN-MEFGMAGPSA-N
MW516.81 g/mol
LogP4.42
Rot. Bonds6

About N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide

N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide (PubChem CID 11820743) has the molecular formula C21H15BrClN5O2S and a molecular weight of 516.81 g/mol. Its IUPAC name is N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide.

Molecular Properties

Compound NameN-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide
PubChem CID11820743
Molecular FormulaC21H15BrClN5O2S
Molecular Weight516.81 g/mol
Exact Mass514.98
IUPAC NameN-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide
SMILESO=C(COc1cnccn1)N/N=c1\scc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H15BrClN5O2S/c22-15-3-1-14(2-4-15)18-13-31-21(28(18)17-7-5-16(23)6-8-17)27-26-19(29)12-30-20-11-24-9-10-25-20/h1-11,13H,12H2,(H,26,29)/b27-21-
InChIKeyJEINEIOPFSGFKN-MEFGMAGPSA-N
XLogP4.42
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.81
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide?
The IUPAC name of N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide (CID 11820743) is N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide.
What is the SMILES notation for N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide?
The canonical SMILES for N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide is O=C(COc1cnccn1)N/N=c1\scc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide?
The InChIKey is JEINEIOPFSGFKN-MEFGMAGPSA-N. The full InChI is InChI=1S/C21H15BrClN5O2S/c22-15-3-1-14(2-4-15)18-13-31-21(28(18)17-7-5-16(23)6-8-17)27-26-19(29)12-30-20-11-24-9-10-25-20/h1-11,13H,12H2,(H,26,29)/b27-21-.
What are the key properties of N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide?
N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide has a molecular weight of 516.81 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide is sourced from PubChem (CID 11820743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).