(2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one

C27H25F3N3OS2+ — CID 153373965

IUPAC(2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\SC3=C(C(F)(F)F)CCC=C3N2C)s/c1=C\c1cccc[n+]1Cc1ccccc1
InChIInChI=1S/C27H25F3N3OS2/c1-3-33-22(16-19-12-7-8-15-32(19)17-18-10-5-4-6-11-18)35-24(25(33)34)26-31(2)21-14-9-13-20(23(21)36-26)27(28,29)30/h4-8,10-12,14-16H,3,9,13,17H2,1-2H3/q+1/b26-24+
InChIKeyQQIWAOFRHZBCSU-SHHOIMCASA-N
MW528.65 g/mol
LogP4.33
Rot. Bonds4

About (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one

(2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (PubChem CID 153373965) has the molecular formula C27H25F3N3OS2+ and a molecular weight of 528.65 g/mol. Its IUPAC name is (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
PubChem CID153373965
Molecular FormulaC27H25F3N3OS2+
Molecular Weight528.65 g/mol
Exact Mass528.14
IUPAC Name(2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\SC3=C(C(F)(F)F)CCC=C3N2C)s/c1=C\c1cccc[n+]1Cc1ccccc1
InChIInChI=1S/C27H25F3N3OS2/c1-3-33-22(16-19-12-7-8-15-32(19)17-18-10-5-4-6-11-18)35-24(25(33)34)26-31(2)21-14-9-13-20(23(21)36-26)27(28,29)30/h4-8,10-12,14-16H,3,9,13,17H2,1-2H3/q+1/b26-24+
InChIKeyQQIWAOFRHZBCSU-SHHOIMCASA-N
XLogP4.33
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (CID 153373965) is (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\SC3=C(C(F)(F)F)CCC=C3N2C)s/c1=C\c1cccc[n+]1Cc1ccccc1.
What is the InChIKey of (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?
The InChIKey is QQIWAOFRHZBCSU-SHHOIMCASA-N. The full InChI is InChI=1S/C27H25F3N3OS2/c1-3-33-22(16-19-12-7-8-15-32(19)17-18-10-5-4-6-11-18)35-24(25(33)34)26-31(2)21-14-9-13-20(23(21)36-26)27(28,29)30/h4-8,10-12,14-16H,3,9,13,17H2,1-2H3/q+1/b26-24+.
What are the key properties of (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?
(2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one has a molecular weight of 528.65 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-[3-methyl-7-(trifluoromethyl)-5,6-dihydro-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 153373965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).