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

C28H24F4N3OS2+ — CID 90440804

IUPAC(2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3c(cccc3C(F)(F)F)N2C)s/c1=C\c1cccc[n+]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C28H24F4N3OS2/c1-4-35-23(15-19-8-5-6-13-34(19)16-18-12-11-17(2)21(29)14-18)37-25(26(35)36)27-33(3)22-10-7-9-20(24(22)38-27)28(30,31)32/h5-15H,4,16H2,1-3H3/q+1/b27-25+
InChIKeyMTOIAUALYNBLPM-IMVLJIQESA-N
MW558.65 g/mol
LogP4.87
Rot. Bonds4

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

(2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (PubChem CID 90440804) has the molecular formula C28H24F4N3OS2+ and a molecular weight of 558.65 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
PubChem CID90440804
Molecular FormulaC28H24F4N3OS2+
Molecular Weight558.65 g/mol
Exact Mass558.13
IUPAC Name(2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3c(cccc3C(F)(F)F)N2C)s/c1=C\c1cccc[n+]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C28H24F4N3OS2/c1-4-35-23(15-19-8-5-6-13-34(19)16-18-12-11-17(2)21(29)14-18)37-25(26(35)36)27-33(3)22-10-7-9-20(24(22)38-27)28(30,31)32/h5-15H,4,16H2,1-3H3/q+1/b27-25+
InChIKeyMTOIAUALYNBLPM-IMVLJIQESA-N
XLogP4.87
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (CID 90440804) is (2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\Sc3c(cccc3C(F)(F)F)N2C)s/c1=C\c1cccc[n+]1Cc1ccc(C)c(F)c1.
What is the InChIKey of (2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?
The InChIKey is MTOIAUALYNBLPM-IMVLJIQESA-N. The full InChI is InChI=1S/C28H24F4N3OS2/c1-4-35-23(15-19-8-5-6-13-34(19)16-18-12-11-17(2)21(29)14-18)37-25(26(35)36)27-33(3)22-10-7-9-20(24(22)38-27)28(30,31)32/h5-15H,4,16H2,1-3H3/q+1/b27-25+.
What are the key properties of (2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?
(2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one has a molecular weight of 558.65 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-ethyl-2-[[1-[(3-fluoro-4-methylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 90440804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).