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

C26H22ClF3N3OS3+ — CID 121481356

IUPAC(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H22ClF3N3OS3/c1-3-33-22(37-23(24(33)34)25-31(2)19-9-8-18(27)14-20(19)36-25)15-21-32(12-13-35-21)11-10-16-4-6-17(7-5-16)26(28,29)30/h4-9,12-15H,3,10-11H2,1-2H3/q+1/b25-23+
InChIKeyMYOCLWYJXXMAAX-WJTDDFOZSA-N
MW581.13 g/mol
LogP5.33
Rot. Bonds5

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

(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 121481356) has the molecular formula C26H22ClF3N3OS3+ and a molecular weight of 581.13 g/mol. Its IUPAC name is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID121481356
Molecular FormulaC26H22ClF3N3OS3+
Molecular Weight581.13 g/mol
Exact Mass580.06
IUPAC Name(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H22ClF3N3OS3/c1-3-33-22(37-23(24(33)34)25-31(2)19-9-8-18(27)14-20(19)36-25)15-21-32(12-13-35-21)11-10-16-4-6-17(7-5-16)26(28,29)30/h4-9,12-15H,3,10-11H2,1-2H3/q+1/b25-23+
InChIKeyMYOCLWYJXXMAAX-WJTDDFOZSA-N
XLogP5.33
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.13
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 121481356) is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MYOCLWYJXXMAAX-WJTDDFOZSA-N. The full InChI is InChI=1S/C26H22ClF3N3OS3/c1-3-33-22(37-23(24(33)34)25-31(2)19-9-8-18(27)14-20(19)36-25)15-21-32(12-13-35-21)11-10-16-4-6-17(7-5-16)26(28,29)30/h4-9,12-15H,3,10-11H2,1-2H3/q+1/b25-23+.
What are the key properties of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?
(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 581.13 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 121481356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).