2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid

C35H38Cl2N3O3S2+ — CID 59038856

IUPAC2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid
SMILESCCC1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCCNC(=O)CCN(CC)c2ccc(CC(=O)O)cc2)Sc2ccc(Cl)cc21
InChIInChI=1S/C35H37Cl2N3O3S2/c1-3-27-28-20-24(36)9-13-30(28)44-32(27)22-34-40(29-21-25(37)10-14-31(29)45-34)17-6-5-16-38-33(41)15-18-39(4-2)26-11-7-23(8-12-26)19-35(42)43/h7-14,20-22,27H,3-6,15-19H2,1-2H3,(H-,38,41,42,43)/p+1/b32-22-
InChIKeyQIZGAOZBEQJUFM-JDCMOKTRSA-O
MW683.75 g/mol
LogP8.58
Rot. Bonds14

About 2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid

2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid (PubChem CID 59038856) has the molecular formula C35H38Cl2N3O3S2+ and a molecular weight of 683.75 g/mol. Its IUPAC name is 2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid
PubChem CID59038856
Molecular FormulaC35H38Cl2N3O3S2+
Molecular Weight683.75 g/mol
Exact Mass682.17
IUPAC Name2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid
SMILESCCC1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCCNC(=O)CCN(CC)c2ccc(CC(=O)O)cc2)Sc2ccc(Cl)cc21
InChIInChI=1S/C35H37Cl2N3O3S2/c1-3-27-28-20-24(36)9-13-30(28)44-32(27)22-34-40(29-21-25(37)10-14-31(29)45-34)17-6-5-16-38-33(41)15-18-39(4-2)26-11-7-23(8-12-26)19-35(42)43/h7-14,20-22,27H,3-6,15-19H2,1-2H3,(H-,38,41,42,43)/p+1/b32-22-
InChIKeyQIZGAOZBEQJUFM-JDCMOKTRSA-O
XLogP8.58
TPSA73.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.75
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(N-[3-[4-[5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butylamino]-3-oxopropyl]-4-formylanilino)propanoic acid
CID 58817119
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
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
2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate
CID 58859031
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
2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid
CID 59916343
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
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
4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide
CID 54334053
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
(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole
CID 20618737
2-(N-[3-[[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]anilino)propanoic acid
CID 54013895

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid (CID 59038856) is 2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid is CCC1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCCNC(=O)CCN(CC)c2ccc(CC(=O)O)cc2)Sc2ccc(Cl)cc21.
What is the InChIKey of 2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid?
The InChIKey is QIZGAOZBEQJUFM-JDCMOKTRSA-O. The full InChI is InChI=1S/C35H37Cl2N3O3S2/c1-3-27-28-20-24(36)9-13-30(28)44-32(27)22-34-40(29-21-25(37)10-14-31(29)45-34)17-6-5-16-38-33(41)15-18-39(4-2)26-11-7-23(8-12-26)19-35(42)43/h7-14,20-22,27H,3-6,15-19H2,1-2H3,(H-,38,41,42,43)/p+1/b32-22-.
What are the key properties of 2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid?
2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid has a molecular weight of 683.75 g/mol, XLogP of 8.58, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid is sourced from PubChem (CID 59038856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).