N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide

C23H18BrClN2O2S — CID 44789503

IUPACN-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
SMILESBr.COc1ccc(-c2cs/c(=N\C(=O)c3ccccc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClN2O2S.BrH/c1-28-20-13-7-16(8-14-20)21-15-29-23(25-22(27)17-5-3-2-4-6-17)26(21)19-11-9-18(24)10-12-19;/h2-15H,1H3;1H/b25-23-;
InChIKeyJUTNWEIBYFYICO-ADYMNVQMSA-N
MW501.83 g/mol
LogP6.19
Rot. Bonds4

About N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide

N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide (PubChem CID 44789503) has the molecular formula C23H18BrClN2O2S and a molecular weight of 501.83 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
PubChem CID44789503
Molecular FormulaC23H18BrClN2O2S
Molecular Weight501.83 g/mol
Exact Mass500.00
IUPAC NameN-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
SMILESBr.COc1ccc(-c2cs/c(=N\C(=O)c3ccccc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClN2O2S.BrH/c1-28-20-13-7-16(8-14-20)21-15-29-23(25-22(27)17-5-3-2-4-6-17)26(21)19-11-9-18(24)10-12-19;/h2-15H,1H3;1H/b25-23-;
InChIKeyJUTNWEIBYFYICO-ADYMNVQMSA-N
XLogP6.19
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.83
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide?
The IUPAC name of N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide (CID 44789503) is N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide?
The canonical SMILES for N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide is Br.COc1ccc(-c2cs/c(=N\C(=O)c3ccccc3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide?
The InChIKey is JUTNWEIBYFYICO-ADYMNVQMSA-N. The full InChI is InChI=1S/C23H17ClN2O2S.BrH/c1-28-20-13-7-16(8-14-20)21-15-29-23(25-22(27)17-5-3-2-4-6-17)26(21)19-11-9-18(24)10-12-19;/h2-15H,1H3;1H/b25-23-;.
What are the key properties of N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide?
N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide has a molecular weight of 501.83 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide is sourced from PubChem (CID 44789503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).