sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate

C22H22ClN3NaO3S+ — CID 59094905

IUPACsodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate
SMILESCC[n+]1c(C=Cc2ccc(N(CC(N)=O)C(C)C(=O)[O-])cc2)sc2ccc(Cl)cc21.[Na+]
InChIInChI=1S/C22H22ClN3O3S.Na/c1-3-25-18-12-16(23)7-10-19(18)30-21(25)11-6-15-4-8-17(9-5-15)26(13-20(24)27)14(2)22(28)29;/h4-12,14H,3,13H2,1-2H3,(H2-,24,27,28,29);/q;+1
InChIKeyHCVQZVBETSHPRO-UHFFFAOYSA-N
MW466.95 g/mol
LogP-0.53
Rot. Bonds8

About sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate

sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate (PubChem CID 59094905) has the molecular formula C22H22ClN3NaO3S+ and a molecular weight of 466.95 g/mol. Its IUPAC name is sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate.

Molecular Properties

Compound Namesodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate
PubChem CID59094905
Molecular FormulaC22H22ClN3NaO3S+
Molecular Weight466.95 g/mol
Exact Mass466.10
IUPAC Namesodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate
SMILESCC[n+]1c(C=Cc2ccc(N(CC(N)=O)C(C)C(=O)[O-])cc2)sc2ccc(Cl)cc21.[Na+]
InChIInChI=1S/C22H22ClN3O3S.Na/c1-3-25-18-12-16(23)7-10-19(18)30-21(25)11-6-15-4-8-17(9-5-15)26(13-20(24)27)14(2)22(28)29;/h4-12,14H,3,13H2,1-2H3,(H2-,24,27,28,29);/q;+1
InChIKeyHCVQZVBETSHPRO-UHFFFAOYSA-N
XLogP-0.53
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 21362086
2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate
CID 22943013
2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate
CID 20661515
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
CID 5337526
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 5477219
5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium
CID 54403868
3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 54282827
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978
2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate
CID 59034867
[5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
CID 54201163
3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3109001

Frequently Asked Questions

What is the IUPAC name of sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate?
The IUPAC name of sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate (CID 59094905) is sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate.
What is the SMILES notation for sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate?
The canonical SMILES for sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate is CC[n+]1c(C=Cc2ccc(N(CC(N)=O)C(C)C(=O)[O-])cc2)sc2ccc(Cl)cc21.[Na+].
What is the InChIKey of sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate?
The InChIKey is HCVQZVBETSHPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S.Na/c1-3-25-18-12-16(23)7-10-19(18)30-21(25)11-6-15-4-8-17(9-5-15)26(13-20(24)27)14(2)22(28)29;/h4-12,14H,3,13H2,1-2H3,(H2-,24,27,28,29);/q;+1.
What are the key properties of sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate?
sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate has a molecular weight of 466.95 g/mol, XLogP of -0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate is sourced from PubChem (CID 59094905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).