(2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

C34H29N3O4S4 — CID 10508663

IUPAC(2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCC[n+]1c(/C=c2\s/c(=C3/Sc4ccccc4N3C)c(=O)n2-c2ccccc2)sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C27H22N3OS3.C7H8O3S/c1-3-29-20-14-8-10-16-22(20)32-23(29)17-24-30(18-11-5-4-6-12-18)26(31)25(34-24)27-28(2)19-13-7-9-15-21(19)33-27;1-6-2-4-7(5-3-6)11(8,9)10/h4-17H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b27-25+;
InChIKeyVXWXFZOOBYJPBD-RWWUOWAYSA-M
MW671.89 g/mol
LogP5.46
Rot. Bonds4

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

(2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 10508663) has the molecular formula C34H29N3O4S4 and a molecular weight of 671.89 g/mol. Its IUPAC name is (2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
PubChem CID10508663
Molecular FormulaC34H29N3O4S4
Molecular Weight671.89 g/mol
Exact Mass671.10
IUPAC Name(2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCC[n+]1c(/C=c2\s/c(=C3/Sc4ccccc4N3C)c(=O)n2-c2ccccc2)sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C27H22N3OS3.C7H8O3S/c1-3-29-20-14-8-10-16-22(20)32-23(29)17-24-30(18-11-5-4-6-12-18)26(31)25(34-24)27-28(2)19-13-7-9-15-21(19)33-27;1-6-2-4-7(5-3-6)11(8,9)10/h4-17H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b27-25+;
InChIKeyVXWXFZOOBYJPBD-RWWUOWAYSA-M
XLogP5.46
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.89
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The IUPAC name of (2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 10508663) is (2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.
What is the SMILES notation for (2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The canonical SMILES for (2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is CC[n+]1c(/C=c2\s/c(=C3/Sc4ccccc4N3C)c(=O)n2-c2ccccc2)sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The InChIKey is VXWXFZOOBYJPBD-RWWUOWAYSA-M. The full InChI is InChI=1S/C27H22N3OS3.C7H8O3S/c1-3-29-20-14-8-10-16-22(20)32-23(29)17-24-30(18-11-5-4-6-12-18)26(31)25(34-24)27-28(2)19-13-7-9-15-21(19)33-27;1-6-2-4-7(5-3-6)11(8,9)10/h4-17H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b27-25+;.
What are the key properties of (2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
(2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 671.89 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 10508663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).