4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate

C50H67Cl2N5O6S2+2 — CID 54186252

IUPAC4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate
SMILESC=Cc1sc2ccc(Cl)cc2[n+]1CCCC[NH3+].CCCNc1ccc(CC(=O)OCC)cc1.CCN1CSc2cc(Cl)ccc21.CCOC(=O)Cc1ccc(N(CC)CCC(=O)O)cc1
InChIInChI=1S/C15H21NO4.C13H16ClN2S.C13H19NO2.C9H10ClNS/c1-3-16(10-9-14(17)18)13-7-5-12(6-8-13)11-15(19)20-4-2;1-2-13-16(8-4-3-7-15)11-9-10(14)5-6-12(11)17-13;1-3-9-14-12-7-5-11(6-8-12)10-13(15)16-4-2;1-2-11-6-12-9-5-7(10)3-4-8(9)11/h5-8H,3-4,9-11H2,1-2H3,(H,17,18);2,5-6,9H,1,3-4,7-8,15H2;5-8,14H,3-4,9-10H2,1-2H3;3-5H,2,6H2,1H3/q;+1;;/p+1
InChIKeyPFHZOYLMPAVRJS-UHFFFAOYSA-O
MW969.15 g/mol
LogP10.44
Rot. Bonds20

About 4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate

4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate (PubChem CID 54186252) has the molecular formula C50H67Cl2N5O6S2+2 and a molecular weight of 969.15 g/mol. Its IUPAC name is 4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate.

Molecular Properties

Compound Name4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate
PubChem CID54186252
Molecular FormulaC50H67Cl2N5O6S2+2
Molecular Weight969.15 g/mol
Exact Mass967.39
IUPAC Name4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate
SMILESC=Cc1sc2ccc(Cl)cc2[n+]1CCCC[NH3+].CCCNc1ccc(CC(=O)OCC)cc1.CCN1CSc2cc(Cl)ccc21.CCOC(=O)Cc1ccc(N(CC)CCC(=O)O)cc1
InChIInChI=1S/C15H21NO4.C13H16ClN2S.C13H19NO2.C9H10ClNS/c1-3-16(10-9-14(17)18)13-7-5-12(6-8-13)11-15(19)20-4-2;1-2-13-16(8-4-3-7-15)11-9-10(14)5-6-12(11)17-13;1-3-9-14-12-7-5-11(6-8-12)10-13(15)16-4-2;1-2-11-6-12-9-5-7(10)3-4-8(9)11/h5-8H,3-4,9-11H2,1-2H3,(H,17,18);2,5-6,9H,1,3-4,7-8,15H2;5-8,14H,3-4,9-10H2,1-2H3;3-5H,2,6H2,1H3/q;+1;;/p+1
InChIKeyPFHZOYLMPAVRJS-UHFFFAOYSA-O
XLogP10.44
TPSA139.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.15
LogP ≤ 510.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate?
The IUPAC name of 4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate (CID 54186252) is 4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate.
What is the SMILES notation for 4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate?
The canonical SMILES for 4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate is C=Cc1sc2ccc(Cl)cc2[n+]1CCCC[NH3+].CCCNc1ccc(CC(=O)OCC)cc1.CCN1CSc2cc(Cl)ccc21.CCOC(=O)Cc1ccc(N(CC)CCC(=O)O)cc1.
What is the InChIKey of 4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate?
The InChIKey is PFHZOYLMPAVRJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO4.C13H16ClN2S.C13H19NO2.C9H10ClNS/c1-3-16(10-9-14(17)18)13-7-5-12(6-8-13)11-15(19)20-4-2;1-2-13-16(8-4-3-7-15)11-9-10(14)5-6-12(11)17-13;1-3-9-14-12-7-5-11(6-8-12)10-13(15)16-4-2;1-2-11-6-12-9-5-7(10)3-4-8(9)11/h5-8H,3-4,9-11H2,1-2H3,(H,17,18);2,5-6,9H,1,3-4,7-8,15H2;5-8,14H,3-4,9-10H2,1-2H3;3-5H,2,6H2,1H3/q;+1;;/p+1.
What are the key properties of 4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate?
4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate has a molecular weight of 969.15 g/mol, XLogP of 10.44, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-ethenyl-1,3-benzothiazol-3-ium-3-yl)butylazanium;6-chloro-3-ethyl-2H-1,3-benzothiazole;3-[4-(2-ethoxy-2-oxoethyl)-N-ethylanilino]propanoic acid;ethyl 2-[4-(propylamino)phenyl]acetate is sourced from PubChem (CID 54186252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).