2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide

C18H19BrN2O2S — CID 18552734

IUPAC2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide
SMILESBr.COc1ccc(-c2cs/c(=N\CCO)n2-c2ccccc2)cc1
InChIInChI=1S/C18H18N2O2S.BrH/c1-22-16-9-7-14(8-10-16)17-13-23-18(19-11-12-21)20(17)15-5-3-2-4-6-15;/h2-10,13,21H,11-12H2,1H3;1H/b19-18-;
InChIKeyVTCDQUIWOIPADK-TVWXOORISA-N
MW407.33 g/mol
LogP3.69
Rot. Bonds5

About 2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide

2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide (PubChem CID 18552734) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide
PubChem CID18552734
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide
SMILESBr.COc1ccc(-c2cs/c(=N\CCO)n2-c2ccccc2)cc1
InChIInChI=1S/C18H18N2O2S.BrH/c1-22-16-9-7-14(8-10-16)17-13-23-18(19-11-12-21)20(17)15-5-3-2-4-6-15;/h2-10,13,21H,11-12H2,1H3;1H/b19-18-;
InChIKeyVTCDQUIWOIPADK-TVWXOORISA-N
XLogP3.69
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide (CID 18552734) is 2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide is Br.COc1ccc(-c2cs/c(=N\CCO)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide?
The InChIKey is VTCDQUIWOIPADK-TVWXOORISA-N. The full InChI is InChI=1S/C18H18N2O2S.BrH/c1-22-16-9-7-14(8-10-16)17-13-23-18(19-11-12-21)20(17)15-5-3-2-4-6-15;/h2-10,13,21H,11-12H2,1H3;1H/b19-18-;.
What are the key properties of 2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide?
2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide has a molecular weight of 407.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]ethanol;hydrobromide is sourced from PubChem (CID 18552734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).