4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid

C21H19Cl2N2O2S2+ — CID 59043333

IUPAC4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
SMILESCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCC(=O)O)Sc2ccc(Cl)cc21
InChIInChI=1S/C21H18Cl2N2O2S2/c1-2-24-15-10-13(22)5-7-17(15)28-19(24)12-20-25(9-3-4-21(26)27)16-11-14(23)6-8-18(16)29-20/h5-8,10-12H,2-4,9H2,1H3/p+1
InChIKeyPRFJNMYOSBEHAY-UHFFFAOYSA-O
MW466.44 g/mol
LogP6.29
Rot. Bonds6

About 4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid

4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid (PubChem CID 59043333) has the molecular formula C21H19Cl2N2O2S2+ and a molecular weight of 466.44 g/mol. Its IUPAC name is 4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
PubChem CID59043333
Molecular FormulaC21H19Cl2N2O2S2+
Molecular Weight466.44 g/mol
Exact Mass465.03
IUPAC Name4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
SMILESCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCC(=O)O)Sc2ccc(Cl)cc21
InChIInChI=1S/C21H18Cl2N2O2S2/c1-2-24-15-10-13(22)5-7-17(15)28-19(24)12-20-25(9-3-4-21(26)27)16-11-14(23)6-8-18(16)29-20/h5-8,10-12H,2-4,9H2,1H3/p+1
InChIKeyPRFJNMYOSBEHAY-UHFFFAOYSA-O
XLogP6.29
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59033153
N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide
CID 59958014
(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole
CID 20618737
3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide
CID 25076593
3-[5-chloro-2-[[5-chloro-3-(3-ethylsulfonylpropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 123829417
3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 21327608
3-[(2E)-2-[(2Z)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate
CID 11967990
3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59895688
4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177445907
5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole
CID 59121519
(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate
CID 126476173
5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium
CID 59076362

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid (CID 59043333) is 4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid is CCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCC(=O)O)Sc2ccc(Cl)cc21.
What is the InChIKey of 4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid?
The InChIKey is PRFJNMYOSBEHAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18Cl2N2O2S2/c1-2-24-15-10-13(22)5-7-17(15)28-19(24)12-20-25(9-3-4-21(26)27)16-11-14(23)6-8-18(16)29-20/h5-8,10-12H,2-4,9H2,1H3/p+1.
What are the key properties of 4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid?
4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid has a molecular weight of 466.44 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid is sourced from PubChem (CID 59043333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).