[5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid

C19H18BrClN3O6S4+ — CID 54458082

IUPAC[5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid
SMILESCCNOS(=O)(=O)CN1C(=Cc2sc3ccc(Br)cc3[n+]2CS(=O)(=O)O)Sc2ccc(Cl)cc21
InChIInChI=1S/C19H17BrClN3O6S4/c1-2-22-30-34(28,29)11-24-15-8-13(21)4-6-17(15)32-19(24)9-18-23(10-33(25,26)27)14-7-12(20)3-5-16(14)31-18/h3-9,22H,2,10-11H2,1H3/p+1
InChIKeyQZYYXJPCDNGLCK-UHFFFAOYSA-O
MW627.99 g/mol
LogP4.19
Rot. Bonds8

About [5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid

[5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid (PubChem CID 54458082) has the molecular formula C19H18BrClN3O6S4+ and a molecular weight of 627.99 g/mol. Its IUPAC name is [5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid
PubChem CID54458082
Molecular FormulaC19H18BrClN3O6S4+
Molecular Weight627.99 g/mol
Exact Mass625.89
IUPAC Name[5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid
SMILESCCNOS(=O)(=O)CN1C(=Cc2sc3ccc(Br)cc3[n+]2CS(=O)(=O)O)Sc2ccc(Cl)cc21
InChIInChI=1S/C19H17BrClN3O6S4/c1-2-22-30-34(28,29)11-24-15-8-13(21)4-6-17(15)32-19(24)9-18-23(10-33(25,26)27)14-7-12(20)3-5-16(14)31-18/h3-9,22H,2,10-11H2,1H3/p+1
InChIKeyQZYYXJPCDNGLCK-UHFFFAOYSA-O
XLogP4.19
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.99
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid
CID 59893214
[5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene
CID 90840243
ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 54388440
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
4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
CID 21059006
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-[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-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid
CID 59035374
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
(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole
CID 20618737
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-[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

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid?
The IUPAC name of [5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid (CID 54458082) is [5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid.
What is the SMILES notation for [5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid?
The canonical SMILES for [5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid is CCNOS(=O)(=O)CN1C(=Cc2sc3ccc(Br)cc3[n+]2CS(=O)(=O)O)Sc2ccc(Cl)cc21.
What is the InChIKey of [5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid?
The InChIKey is QZYYXJPCDNGLCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17BrClN3O6S4/c1-2-22-30-34(28,29)11-24-15-8-13(21)4-6-17(15)32-19(24)9-18-23(10-33(25,26)27)14-7-12(20)3-5-16(14)31-18/h3-9,22H,2,10-11H2,1H3/p+1.
What are the key properties of [5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid?
[5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid has a molecular weight of 627.99 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid is sourced from PubChem (CID 54458082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).