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

C23H21ClN4OS3 — CID 135927305

IUPAC(2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
SMILESCCN1C(=O)/C(=C/C=C2\Sc3ccccc3N2C)S/C1=N\c1sc2ccccc2[n+]1C.[Cl-]
InChIInChI=1S/C23H21N4OS3.ClH/c1-4-27-21(28)19(13-14-20-25(2)15-9-5-7-11-17(15)29-20)31-23(27)24-22-26(3)16-10-6-8-12-18(16)30-22;/h5-14H,4H2,1-3H3;1H/q+1;/p-1/b19-13-,20-14-;
InChIKeyQCGCVUDEGODQFA-RPQATXMZSA-M
MW501.10 g/mol
LogP2.28
Rot. Bonds3

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

(2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride (PubChem CID 135927305) has the molecular formula C23H21ClN4OS3 and a molecular weight of 501.10 g/mol. Its IUPAC name is (2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride.

Molecular Properties

Compound Name(2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
PubChem CID135927305
Molecular FormulaC23H21ClN4OS3
Molecular Weight501.10 g/mol
Exact Mass500.06
IUPAC Name(2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
SMILESCCN1C(=O)/C(=C/C=C2\Sc3ccccc3N2C)S/C1=N\c1sc2ccccc2[n+]1C.[Cl-]
InChIInChI=1S/C23H21N4OS3.ClH/c1-4-27-21(28)19(13-14-20-25(2)15-9-5-7-11-17(15)29-20)31-23(27)24-22-26(3)16-10-6-8-12-18(16)30-22;/h5-14H,4H2,1-3H3;1H/q+1;/p-1/b19-13-,20-14-;
InChIKeyQCGCVUDEGODQFA-RPQATXMZSA-M
XLogP2.28
TPSA39.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.10
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride?
The IUPAC name of (2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride (CID 135927305) is (2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride.
What is the SMILES notation for (2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride?
The canonical SMILES for (2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride is CCN1C(=O)/C(=C/C=C2\Sc3ccccc3N2C)S/C1=N\c1sc2ccccc2[n+]1C.[Cl-].
What is the InChIKey of (2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride?
The InChIKey is QCGCVUDEGODQFA-RPQATXMZSA-M. The full InChI is InChI=1S/C23H21N4OS3.ClH/c1-4-27-21(28)19(13-14-20-25(2)15-9-5-7-11-17(15)29-20)31-23(27)24-22-26(3)16-10-6-8-12-18(16)30-22;/h5-14H,4H2,1-3H3;1H/q+1;/p-1/b19-13-,20-14-;.
What are the key properties of (2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride?
(2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride has a molecular weight of 501.10 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 135927305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).