2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide

C18H19BrN2OS — CID 161308037

IUPAC2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide
SMILESBr.[H]/N=C1\SC(c2ccccc2)C(C)N1CC(=O)c1ccccc1
InChIInChI=1S/C18H18N2OS.BrH/c1-13-17(15-10-6-3-7-11-15)22-18(19)20(13)12-16(21)14-8-4-2-5-9-14;/h2-11,13,17,19H,12H2,1H3;1H/b19-18-;
InChIKeyVINBOSJKEGSZSC-TVWXOORISA-N
MW391.33 g/mol
LogP4.56
Rot. Bonds4

About 2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide

2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide (PubChem CID 161308037) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide
PubChem CID161308037
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide
SMILESBr.[H]/N=C1\SC(c2ccccc2)C(C)N1CC(=O)c1ccccc1
InChIInChI=1S/C18H18N2OS.BrH/c1-13-17(15-10-6-3-7-11-15)22-18(19)20(13)12-16(21)14-8-4-2-5-9-14;/h2-11,13,17,19H,12H2,1H3;1H/b19-18-;
InChIKeyVINBOSJKEGSZSC-TVWXOORISA-N
XLogP4.56
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide?
The IUPAC name of 2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide (CID 161308037) is 2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide.
What is the SMILES notation for 2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide?
The canonical SMILES for 2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide is Br.[H]/N=C1\SC(c2ccccc2)C(C)N1CC(=O)c1ccccc1.
What is the InChIKey of 2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide?
The InChIKey is VINBOSJKEGSZSC-TVWXOORISA-N. The full InChI is InChI=1S/C18H18N2OS.BrH/c1-13-17(15-10-6-3-7-11-15)22-18(19)20(13)12-16(21)14-8-4-2-5-9-14;/h2-11,13,17,19H,12H2,1H3;1H/b19-18-;.
What are the key properties of 2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide?
2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide has a molecular weight of 391.33 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide is sourced from PubChem (CID 161308037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).