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

C32H33N3O4S4 — CID 135731799

IUPAC(2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCCn1c(=O)/c(=C/C=C2\SCCN2C)s/c1=C/c1sc2ccc3ccccc3c2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H26N3OS3.C7H8O3S/c1-4-27-22(31-19-11-10-17-8-6-7-9-18(17)24(19)27)16-23-28(5-2)25(29)20(32-23)12-13-21-26(3)14-15-30-21;1-6-2-4-7(5-3-6)11(8,9)10/h6-13,16H,4-5,14-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b20-12-,21-13-;
InChIKeyHOBUMDBPTMYLDA-QFKMFVDNSA-M
MW651.90 g/mol
LogP4.63
Rot. Bonds5

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

(2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 135731799) has the molecular formula C32H33N3O4S4 and a molecular weight of 651.90 g/mol. Its IUPAC name is (2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
PubChem CID135731799
Molecular FormulaC32H33N3O4S4
Molecular Weight651.90 g/mol
Exact Mass651.14
IUPAC Name(2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCCn1c(=O)/c(=C/C=C2\SCCN2C)s/c1=C/c1sc2ccc3ccccc3c2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H26N3OS3.C7H8O3S/c1-4-27-22(31-19-11-10-17-8-6-7-9-18(17)24(19)27)16-23-28(5-2)25(29)20(32-23)12-13-21-26(3)14-15-30-21;1-6-2-4-7(5-3-6)11(8,9)10/h6-13,16H,4-5,14-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b20-12-,21-13-;
InChIKeyHOBUMDBPTMYLDA-QFKMFVDNSA-M
XLogP4.63
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.90
LogP ≤ 54.63
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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Related Compounds

(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide
CID 135485842
3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 123669222
(2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
CID 135626130
(2E,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
CID 135456043
3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 85174026
3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 135453466
(2E,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
CID 135469636
4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
CID 135504643
(2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 135995462
3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 59956009
3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane
CID 162173541
2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
CID 160673546

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The IUPAC name of (2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 135731799) is (2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.
What is the SMILES notation for (2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The canonical SMILES for (2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is CCn1c(=O)/c(=C/C=C2\SCCN2C)s/c1=C/c1sc2ccc3ccccc3c2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The InChIKey is HOBUMDBPTMYLDA-QFKMFVDNSA-M. The full InChI is InChI=1S/C25H26N3OS3.C7H8O3S/c1-4-27-22(31-19-11-10-17-8-6-7-9-18(17)24(19)27)16-23-28(5-2)25(29)20(32-23)12-13-21-26(3)14-15-30-21;1-6-2-4-7(5-3-6)11(8,9)10/h6-13,16H,4-5,14-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b20-12-,21-13-;.
What are the key properties of (2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
(2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 651.90 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 135731799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).