(2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride

C22H23Cl2N5O2S4 — CID 135407777

IUPAC(2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
SMILESCCN1C(=O)/C(=c2/s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C.[Cl-]
InChIInChI=1S/C22H23ClN5O2S4.ClH/c1-5-27-17(29)15(19-25(3)9-10-31-19)33-20(27)16-18(30)28(6-2)22(34-16)24-21-26(4)13-8-7-12(23)11-14(13)32-21;/h7-8,11H,5-6,9-10H2,1-4H3;1H/q+1;/p-1/b19-15+,20-16-;
InChIKeyJSLIUKKYXGYSKR-CYLDADAESA-M
MW588.63 g/mol
LogP-0.24
Rot. Bonds3

About (2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride

(2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride (PubChem CID 135407777) has the molecular formula C22H23Cl2N5O2S4 and a molecular weight of 588.63 g/mol. Its IUPAC name is (2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride.

Molecular Properties

Compound Name(2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
PubChem CID135407777
Molecular FormulaC22H23Cl2N5O2S4
Molecular Weight588.63 g/mol
Exact Mass587.01
IUPAC Name(2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
SMILESCCN1C(=O)/C(=c2/s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C.[Cl-]
InChIInChI=1S/C22H23ClN5O2S4.ClH/c1-5-27-17(29)15(19-25(3)9-10-31-19)33-20(27)16-18(30)28(6-2)22(34-16)24-21-26(4)13-8-7-12(23)11-14(13)32-21;/h7-8,11H,5-6,9-10H2,1-4H3;1H/q+1;/p-1/b19-15+,20-16-;
InChIKeyJSLIUKKYXGYSKR-CYLDADAESA-M
XLogP-0.24
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.63
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?
The IUPAC name of (2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride (CID 135407777) is (2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride.
What is the SMILES notation for (2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?
The canonical SMILES for (2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride is CCN1C(=O)/C(=c2/s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C.[Cl-].
What is the InChIKey of (2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?
The InChIKey is JSLIUKKYXGYSKR-CYLDADAESA-M. The full InChI is InChI=1S/C22H23ClN5O2S4.ClH/c1-5-27-17(29)15(19-25(3)9-10-31-19)33-20(27)16-18(30)28(6-2)22(34-16)24-21-26(4)13-8-7-12(23)11-14(13)32-21;/h7-8,11H,5-6,9-10H2,1-4H3;1H/q+1;/p-1/b19-15+,20-16-;.
What are the key properties of (2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?
(2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride has a molecular weight of 588.63 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 135407777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).