1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone

C22H20N2OS2 — CID 100578138

IUPAC1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone
SMILESCc1nc(/C=C2/SCCN2C(=O)C(c2ccccc2)c2ccccc2)cs1
InChIInChI=1S/C22H20N2OS2/c1-16-23-19(15-27-16)14-20-24(12-13-26-20)22(25)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-15,21H,12-13H2,1H3/b20-14+
InChIKeyOHHZMIQBGJKRKD-XSFVSMFZSA-N
MW392.55 g/mol
LogP5.16
Rot. Bonds4

About 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone

1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone (PubChem CID 100578138) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone
PubChem CID100578138
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Name1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone
SMILESCc1nc(/C=C2/SCCN2C(=O)C(c2ccccc2)c2ccccc2)cs1
InChIInChI=1S/C22H20N2OS2/c1-16-23-19(15-27-16)14-20-24(12-13-26-20)22(25)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-15,21H,12-13H2,1H3/b20-14+
InChIKeyOHHZMIQBGJKRKD-XSFVSMFZSA-N
XLogP5.16
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 22583820
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CID 2533631
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 78791766
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]cyclohexanecarboxamide
CID 110441727
[4-(2-Methyl-1,3-thiazol-4-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 5151446
5-([1,1'-Biphenyl]-2-yl)-1-(3-(2-methylthiazol-4-yl)benzyl)pyrrolidin-2-one
CID 69080124
5-([1,1'-Biphenyl]-2-yl)-1-((2-phenylthiazol-4-yl)methyl)pyrrolidin-2-one
CID 69081902
5-([1,1'-Biphenyl]-2-yl)-3-methyl-1-(3-(2-methylthiazol-4-yl)benzyl)pyrrolidin-2-one
CID 69083752
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-phenylacetamide
CID 3236182
N-{2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethyl}-2-phenylacetamide
CID 7287506
2-Methyl-1-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetyl]piperazin-1-yl]propan-1-one
CID 40050959
(3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 134806091

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone (CID 100578138) is 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone is Cc1nc(/C=C2/SCCN2C(=O)C(c2ccccc2)c2ccccc2)cs1.
What is the InChIKey of 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone?
The InChIKey is OHHZMIQBGJKRKD-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H20N2OS2/c1-16-23-19(15-27-16)14-20-24(12-13-26-20)22(25)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-15,21H,12-13H2,1H3/b20-14+.
What are the key properties of 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone?
1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone has a molecular weight of 392.55 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone is sourced from PubChem (CID 100578138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).