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

C24H21ClFN3OS3 — CID 135927309

IUPAC(2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-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=C\c1sc2ccc(F)cc2[n+]1C.[Cl-]
InChIInChI=1S/C24H21FN3OS3.ClH/c1-4-28-23(14-22-27(3)17-13-15(25)9-10-19(17)31-22)32-20(24(28)29)11-12-21-26(2)16-7-5-6-8-18(16)30-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1/b20-11-,21-12-;
InChIKeyYMGQUXRRMJTJRK-ZXJYVZQYSA-M
MW518.10 g/mol
LogP0.80
Rot. Bonds3

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

(2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride (PubChem CID 135927309) has the molecular formula C24H21ClFN3OS3 and a molecular weight of 518.10 g/mol. Its IUPAC name is (2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-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-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
PubChem CID135927309
Molecular FormulaC24H21ClFN3OS3
Molecular Weight518.10 g/mol
Exact Mass517.05
IUPAC Name(2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-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=C\c1sc2ccc(F)cc2[n+]1C.[Cl-]
InChIInChI=1S/C24H21FN3OS3.ClH/c1-4-28-23(14-22-27(3)17-13-15(25)9-10-19(17)31-22)32-20(24(28)29)11-12-21-26(2)16-7-5-6-8-18(16)30-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1/b20-11-,21-12-;
InChIKeyYMGQUXRRMJTJRK-ZXJYVZQYSA-M
XLogP0.80
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.10
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride with MolForge

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Related Compounds

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CID 5709759
3,3'-Diethylthiatricarbocyanine iodide
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3,3'-Diethyl-9-methylthiacarbocyanine iodide
CID 6364517
Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl)-, iodide
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Dithiazanine
CID 5473758
3-ethyl-2-[(3-ethyl-3H-benzothiazol-2-ylidene)methyl]benzothiazolium iodide
CID 6504364
3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium
CID 5709760
(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
CID 54612009
Cyanines, 1
CID 5474842
3-Allyl-2-(3-(3-allylbenzothiazol-2(3H)-ylidene)prop-1-enyl)benzothiazolium iodide
CID 5362644
Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl)-
CID 5702698

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-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-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride (CID 135927309) is (2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-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-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-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-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-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=C\c1sc2ccc(F)cc2[n+]1C.[Cl-].
What is the InChIKey of (2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride?
The InChIKey is YMGQUXRRMJTJRK-ZXJYVZQYSA-M. The full InChI is InChI=1S/C24H21FN3OS3.ClH/c1-4-28-23(14-22-27(3)17-13-15(25)9-10-19(17)31-22)32-20(24(28)29)11-12-21-26(2)16-7-5-6-8-18(16)30-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1/b20-11-,21-12-;.
What are the key properties of (2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride?
(2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride has a molecular weight of 518.10 g/mol, XLogP of 0.80, 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-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 135927309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).