methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate

C21H16F3N3O3S2 — CID 90385399

IUPACmethyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1ccccn1
InChIInChI=1S/C21H16F3N3O3S2/c1-26-14-7-6-12(21(22,23)24)9-15(14)31-20(26)18-19(29)27(11-17(28)30-2)16(32-18)10-13-5-3-4-8-25-13/h3-10H,11H2,1-2H3/b16-10-,20-18+
InChIKeyXGBQHHMDNYSPSG-NIQTYAIASA-N
MW479.51 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate

methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate (PubChem CID 90385399) has the molecular formula C21H16F3N3O3S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
PubChem CID90385399
Molecular FormulaC21H16F3N3O3S2
Molecular Weight479.51 g/mol
Exact Mass479.06
IUPAC Namemethyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1ccccn1
InChIInChI=1S/C21H16F3N3O3S2/c1-26-14-7-6-12(21(22,23)24)9-15(14)31-20(26)18-19(29)27(11-17(28)30-2)16(32-18)10-13-5-3-4-8-25-13/h3-10H,11H2,1-2H3/b16-10-,20-18+
InChIKeyXGBQHHMDNYSPSG-NIQTYAIASA-N
XLogP2.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate (CID 90385399) is methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate is COC(=O)Cn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1ccccn1.
What is the InChIKey of methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The InChIKey is XGBQHHMDNYSPSG-NIQTYAIASA-N. The full InChI is InChI=1S/C21H16F3N3O3S2/c1-26-14-7-6-12(21(22,23)24)9-15(14)31-20(26)18-19(29)27(11-17(28)30-2)16(32-18)10-13-5-3-4-8-25-13/h3-10H,11H2,1-2H3/b16-10-,20-18+.
What are the key properties of methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate has a molecular weight of 479.51 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z,5E)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 90385399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).