2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide

C16H20BrNO3S2 — CID 171152065

IUPAC2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide
SMILESCCC(=Cc1sc2ccc(OC)cc2[n+]1CC)SCC(=O)O.[Br-]
InChIInChI=1S/C16H19NO3S2.BrH/c1-4-12(21-10-16(18)19)9-15-17(5-2)13-8-11(20-3)6-7-14(13)22-15;/h6-9H,4-5,10H2,1-3H3;1H
InChIKeyLRVXAPSBJBPOCU-UHFFFAOYSA-N
MW418.38 g/mol
LogP0.79
Rot. Bonds7

About 2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide

2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide (PubChem CID 171152065) has the molecular formula C16H20BrNO3S2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide.

Molecular Properties

Compound Name2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide
PubChem CID171152065
Molecular FormulaC16H20BrNO3S2
Molecular Weight418.38 g/mol
Exact Mass417.01
IUPAC Name2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide
SMILESCCC(=Cc1sc2ccc(OC)cc2[n+]1CC)SCC(=O)O.[Br-]
InChIInChI=1S/C16H19NO3S2.BrH/c1-4-12(21-10-16(18)19)9-15-17(5-2)13-8-11(20-3)6-7-14(13)22-15;/h6-9H,4-5,10H2,1-3H3;1H
InChIKeyLRVXAPSBJBPOCU-UHFFFAOYSA-N
XLogP0.79
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
CID 44658078
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-1,3-benzothiazole iodide
CID 91870624
3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
CID 171672440
3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 793048
5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium
CID 54403868
ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
CID 11957310
3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 742557
2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid
CID 3109020
3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate
CID 88704097
3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]propanoic acid
CID 46499562
2-[2-[3-[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid
CID 102573652
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide?
The IUPAC name of 2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide (CID 171152065) is 2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide.
What is the SMILES notation for 2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide?
The canonical SMILES for 2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide is CCC(=Cc1sc2ccc(OC)cc2[n+]1CC)SCC(=O)O.[Br-].
What is the InChIKey of 2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide?
The InChIKey is LRVXAPSBJBPOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2.BrH/c1-4-12(21-10-16(18)19)9-15-17(5-2)13-8-11(20-3)6-7-14(13)22-15;/h6-9H,4-5,10H2,1-3H3;1H.
What are the key properties of 2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide?
2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide has a molecular weight of 418.38 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide is sourced from PubChem (CID 171152065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).