(4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate

C40H50N2O6S2 — CID 59538896

IUPAC(4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate
SMILESCCCCOC(=O)CCCCCN1c2ccccc2SC1CC1=C([O-])/C(=C/c2sc3ccccc3[n+]2CCCCCC(=O)OCCCC)C1=O
InChIInChI=1S/C40H50N2O6S2/c1-3-5-25-47-37(43)21-9-7-15-23-41-31-17-11-13-19-33(31)49-35(41)27-29-39(45)30(40(29)46)28-36-42(32-18-12-14-20-34(32)50-36)24-16-8-10-22-38(44)48-26-6-4-2/h11-14,17-20,27,36H,3-10,15-16,21-26,28H2,1-2H3
InChIKeyQCHPFKSLEFUTAH-UHFFFAOYSA-N
MW718.98 g/mol
LogP7.91
Rot. Bonds21

About (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate (PubChem CID 59538896) has the molecular formula C40H50N2O6S2 and a molecular weight of 718.98 g/mol. Its IUPAC name is (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate
PubChem CID59538896
Molecular FormulaC40H50N2O6S2
Molecular Weight718.98 g/mol
Exact Mass718.31
IUPAC Name(4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate
SMILESCCCCOC(=O)CCCCCN1c2ccccc2SC1CC1=C([O-])/C(=C/c2sc3ccccc3[n+]2CCCCCC(=O)OCCCC)C1=O
InChIInChI=1S/C40H50N2O6S2/c1-3-5-25-47-37(43)21-9-7-15-23-41-31-17-11-13-19-33(31)49-35(41)27-29-39(45)30(40(29)46)28-36-42(32-18-12-14-20-34(32)50-36)24-16-8-10-22-38(44)48-26-6-4-2/h11-14,17-20,27,36H,3-10,15-16,21-26,28H2,1-2H3
InChIKeyQCHPFKSLEFUTAH-UHFFFAOYSA-N
XLogP7.91
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.98
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
[2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide
CID 177451698
(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11235829
3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate
CID 75065022
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
CID 177477613
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide
CID 138398295
8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate
CID 23637632
5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine
CID 57017652
3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 11871459
3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3720807
tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate
CID 102040868

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate (CID 59538896) is (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate is CCCCOC(=O)CCCCCN1c2ccccc2SC1CC1=C([O-])/C(=C/c2sc3ccccc3[n+]2CCCCCC(=O)OCCCC)C1=O.
What is the InChIKey of (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate?
The InChIKey is QCHPFKSLEFUTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O6S2/c1-3-5-25-47-37(43)21-9-7-15-23-41-31-17-11-13-19-33(31)49-35(41)27-29-39(45)30(40(29)46)28-36-42(32-18-12-14-20-34(32)50-36)24-16-8-10-22-38(44)48-26-6-4-2/h11-14,17-20,27,36H,3-10,15-16,21-26,28H2,1-2H3.
What are the key properties of (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 718.98 g/mol, XLogP of 7.91, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59538896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).