2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid

C22H22NO2S+ — CID 22943166

IUPAC2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
SMILESC=CC1=CC2=C/C(=C/c3sc4ccccc4[n+]3CC(=O)O)CCC2CC1
InChIInChI=1S/C22H21NO2S/c1-2-15-7-9-17-10-8-16(12-18(17)11-15)13-21-23(14-22(24)25)19-5-3-4-6-20(19)26-21/h2-6,11-13,17H,1,7-10,14H2/p+1/b16-13+
InChIKeyBFUFSDHBVAKPET-DTQAZKPQSA-O
MW364.49 g/mol
LogP4.90
Rot. Bonds4

About 2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid

2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid (PubChem CID 22943166) has the molecular formula C22H22NO2S+ and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
PubChem CID22943166
Molecular FormulaC22H22NO2S+
Molecular Weight364.49 g/mol
Exact Mass364.14
IUPAC Name2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
SMILESC=CC1=CC2=C/C(=C/c3sc4ccccc4[n+]3CC(=O)O)CCC2CC1
InChIInChI=1S/C22H21NO2S/c1-2-15-7-9-17-10-8-16(12-18(17)11-15)13-21-23(14-22(24)25)19-5-3-4-6-20(19)26-21/h2-6,11-13,17H,1,7-10,14H2/p+1/b16-13+
InChIKeyBFUFSDHBVAKPET-DTQAZKPQSA-O
XLogP4.90
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 162075235
6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid
CID 59907421
6-[2-[(E)-[7-[(Z)-[3-(6-oxidooxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid
CID 59907420
3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole
CID 74075189
(2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 23636741
(2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole
CID 58618481
2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 59953972
3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium
CID 18725045
2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 58454884
2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 101069653
2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 75217740
2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
CID 22086105

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid (CID 22943166) is 2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid is C=CC1=CC2=C/C(=C/c3sc4ccccc4[n+]3CC(=O)O)CCC2CC1.
What is the InChIKey of 2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid?
The InChIKey is BFUFSDHBVAKPET-DTQAZKPQSA-O. The full InChI is InChI=1S/C22H21NO2S/c1-2-15-7-9-17-10-8-16(12-18(17)11-15)13-21-23(14-22(24)25)19-5-3-4-6-20(19)26-21/h2-6,11-13,17H,1,7-10,14H2/p+1/b16-13+.
What are the key properties of 2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid?
2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid has a molecular weight of 364.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid is sourced from PubChem (CID 22943166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).