2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride

C25H29ClN2O4S2 — CID 12004742

IUPAC2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride
SMILESCCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO.[Cl-]
InChIInChI=1S/C25H29N2O4S2.ClH/c1-4-17(13-24-26(9-11-28)20-15-18(30-2)5-7-22(20)32-24)14-25-27(10-12-29)21-16-19(31-3)6-8-23(21)33-25;/h5-8,13-16,28-29H,4,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeyBNVWJGWRPPTHLH-UHFFFAOYSA-M
MW521.10 g/mol
LogP1.44
Rot. Bonds9

About 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride

2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride (PubChem CID 12004742) has the molecular formula C25H29ClN2O4S2 and a molecular weight of 521.10 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride.

Molecular Properties

Compound Name2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride
PubChem CID12004742
Molecular FormulaC25H29ClN2O4S2
Molecular Weight521.10 g/mol
Exact Mass520.13
IUPAC Name2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride
SMILESCCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO.[Cl-]
InChIInChI=1S/C25H29N2O4S2.ClH/c1-4-17(13-24-26(9-11-28)20-15-18(30-2)5-7-22(20)32-24)14-25-27(10-12-29)21-16-19(31-3)6-8-23(21)33-25;/h5-8,13-16,28-29H,4,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeyBNVWJGWRPPTHLH-UHFFFAOYSA-M
XLogP1.44
TPSA66.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.10
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-Hydroxy-ethyl)-2-{2-[3-(2-hydroxy-ethyl)-5-methoxy-3H-benzothiazol-2-ylidenemethyl]-but-1-enyl}-5-methoxy-benzothiazol-3-ium
CID 1588443
2-{4-[2-(Pyrrolidin-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11484587
N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate
CID 54581721
5-Methoxy-2,3-dimethylbenzothiazol-3-ium iodide
CID 15811945
5-Methoxy-2-methylbenzothiazole
CID 76252
N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 775697
3-{5-Methoxy-2-[(3-sulfopropyl)thio]-1,3-benzothiazol-3-ium-3-yl}-1-propanesulfonate
CID 2827571
5-Methoxy-3-methyl-2-(2-((3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)benzoxazolium
CID 5717927
3-Ethyl-5-methoxy-2-[(3,5,5-trimethyl-2-cyclohexen-1-ylidene)methyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate
CID 5729990
[4-[(E)-2-(5-Methoxy-6-methylsulfanyl-benzothiazol-2-YL)-vinyl]-phenyl]-dimethyl-amine
CID 6031948
3-Ethoxycarbonylmethyl-5-methoxy-2-methyl-benzothiazol-3-ium
CID 11957310
3-(2-Hydroxyethyl)-2-(2-{[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]methyl}-1-buten-1-yl)-5-methoxy-1,3-benzothiazol-3-ium iodide
CID 44574048

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride?
The IUPAC name of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride (CID 12004742) is 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride.
What is the SMILES notation for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride?
The canonical SMILES for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride is CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO.[Cl-].
What is the InChIKey of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride?
The InChIKey is BNVWJGWRPPTHLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N2O4S2.ClH/c1-4-17(13-24-26(9-11-28)20-15-18(30-2)5-7-22(20)32-24)14-25-27(10-12-29)21-16-19(31-3)6-8-23(21)33-25;/h5-8,13-16,28-29H,4,9-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride?
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride has a molecular weight of 521.10 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol chloride is sourced from PubChem (CID 12004742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).