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

C23H23Cl2N5O2S4 — CID 146034793

IUPAC(2Z,5E)-2-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
SMILESC=CCN1C(=O)/C(=c2/s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N/c1sc2cc(Cl)ccc2[n+]1C.[Cl-]
InChIInChI=1S/C23H23ClN5O2S4.ClH/c1-5-9-29-19(31)17(21-28(6-2)18(30)16(34-21)20-26(3)10-11-32-20)35-23(29)25-22-27(4)14-8-7-13(24)12-15(14)33-22;/h5,7-8,12H,1,6,9-11H2,2-4H3;1H/q+1;/p-1/b20-16+,21-17-;
InChIKeyFUOBUEZOYUDQDW-NVIZHRLBSA-M
MW600.64 g/mol
LogP-0.07
Rot. Bonds4

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

(2Z,5E)-2-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride (PubChem CID 146034793) has the molecular formula C23H23Cl2N5O2S4 and a molecular weight of 600.64 g/mol. Its IUPAC name is (2Z,5E)-2-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-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-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
PubChem CID146034793
Molecular FormulaC23H23Cl2N5O2S4
Molecular Weight600.64 g/mol
Exact Mass599.01
IUPAC Name(2Z,5E)-2-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
SMILESC=CCN1C(=O)/C(=c2/s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N/c1sc2cc(Cl)ccc2[n+]1C.[Cl-]
InChIInChI=1S/C23H23ClN5O2S4.ClH/c1-5-9-29-19(31)17(21-28(6-2)18(30)16(34-21)20-26(3)10-11-32-20)35-23(29)25-22-27(4)14-8-7-13(24)12-15(14)33-22;/h5,7-8,12H,1,6,9-11H2,2-4H3;1H/q+1;/p-1/b20-16+,21-17-;
InChIKeyFUOBUEZOYUDQDW-NVIZHRLBSA-M
XLogP-0.07
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.64
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-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-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride (CID 146034793) is (2Z,5E)-2-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-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-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-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-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride is C=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-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?
The InChIKey is FUOBUEZOYUDQDW-NVIZHRLBSA-M. The full InChI is InChI=1S/C23H23ClN5O2S4.ClH/c1-5-9-29-19(31)17(21-28(6-2)18(30)16(34-21)20-26(3)10-11-32-20)35-23(29)25-22-27(4)14-8-7-13(24)12-15(14)33-22;/h5,7-8,12H,1,6,9-11H2,2-4H3;1H/q+1;/p-1/b20-16+,21-17-;.
What are the key properties of (2Z,5E)-2-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?
(2Z,5E)-2-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-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 600.64 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[(2E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-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 146034793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).