(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole

C23H25Cl2N2S2+ — CID 20618737

IUPAC(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole
SMILESCCCCN1/C(=C\c2sc3ccc(Cl)cc3[n+]2CCCC)Sc2ccc(Cl)cc21
InChIInChI=1S/C23H25Cl2N2S2/c1-3-5-11-26-18-13-16(24)7-9-20(18)28-22(26)15-23-27(12-6-4-2)19-14-17(25)8-10-21(19)29-23/h7-10,13-15H,3-6,11-12H2,1-2H3/q+1
InChIKeyGQQDATHBSDAICC-UHFFFAOYSA-N
MW464.51 g/mol
LogP8.01
Rot. Bonds7

About (2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole

(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole (PubChem CID 20618737) has the molecular formula C23H25Cl2N2S2+ and a molecular weight of 464.51 g/mol. Its IUPAC name is (2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole
PubChem CID20618737
Molecular FormulaC23H25Cl2N2S2+
Molecular Weight464.51 g/mol
Exact Mass463.08
IUPAC Name(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole
SMILESCCCCN1/C(=C\c2sc3ccc(Cl)cc3[n+]2CCCC)Sc2ccc(Cl)cc21
InChIInChI=1S/C23H25Cl2N2S2/c1-3-5-11-26-18-13-16(24)7-9-20(18)28-22(26)15-23-27(12-6-4-2)19-14-17(25)8-10-21(19)29-23/h7-10,13-15H,3-6,11-12H2,1-2H3/q+1
InChIKeyGQQDATHBSDAICC-UHFFFAOYSA-N
XLogP8.01
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[5-chloro-3-(3-ethylsulfonylpropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 123829417
5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole
CID 59121519
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
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
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
3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177497065
3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine
CID 160937760
3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium
CID 87597579
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
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
3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 13007005
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098

Frequently Asked Questions

What is the IUPAC name of (2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole?
The IUPAC name of (2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole (CID 20618737) is (2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole.
What is the SMILES notation for (2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole?
The canonical SMILES for (2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole is CCCCN1/C(=C\c2sc3ccc(Cl)cc3[n+]2CCCC)Sc2ccc(Cl)cc21.
What is the InChIKey of (2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole?
The InChIKey is GQQDATHBSDAICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N2S2/c1-3-5-11-26-18-13-16(24)7-9-20(18)28-22(26)15-23-27(12-6-4-2)19-14-17(25)8-10-21(19)29-23/h7-10,13-15H,3-6,11-12H2,1-2H3/q+1.
What are the key properties of (2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole?
(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole has a molecular weight of 464.51 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole is sourced from PubChem (CID 20618737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).