(2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole

C33H35N4O3S3+ — CID 59913732

IUPAC(2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole
SMILESCCN1/C(=C/C2=C/C(=C/c3cc[n+](CCOO)c4ccc(C)cc34)CC(C)(C)C2)Sc2ccc(SOc3nncs3)cc21
InChIInChI=1S/C33H34N4O3S3/c1-5-37-29-18-26(43-40-32-35-34-21-41-32)7-9-30(29)42-31(37)17-24-15-23(19-33(3,4)20-24)16-25-10-11-36(12-13-39-38)28-8-6-22(2)14-27(25)28/h6-11,14-18,21H,5,12-13,19-20H2,1-4H3/p+1
InChIKeyZTBKHUNRLRCVFZ-UHFFFAOYSA-O
MW631.87 g/mol
LogP8.47
Rot. Bonds9

About (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole

(2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole (PubChem CID 59913732) has the molecular formula C33H35N4O3S3+ and a molecular weight of 631.87 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole
PubChem CID59913732
Molecular FormulaC33H35N4O3S3+
Molecular Weight631.87 g/mol
Exact Mass631.19
IUPAC Name(2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole
SMILESCCN1/C(=C/C2=C/C(=C/c3cc[n+](CCOO)c4ccc(C)cc34)CC(C)(C)C2)Sc2ccc(SOc3nncs3)cc21
InChIInChI=1S/C33H34N4O3S3/c1-5-37-29-18-26(43-40-32-35-34-21-41-32)7-9-30(29)42-31(37)17-24-15-23(19-33(3,4)20-24)16-25-10-11-36(12-13-39-38)28-8-6-22(2)14-27(25)28/h6-11,14-18,21H,5,12-13,19-20H2,1-4H3/p+1
InChIKeyZTBKHUNRLRCVFZ-UHFFFAOYSA-O
XLogP8.47
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.87
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole
CID 53425612
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride
CID 158589095
2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole
CID 72511088
1-ethyl-2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium
CID 169309062
3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 6336688
(2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 59962965
2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole
CID 72610057
(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3Z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 163424941
(2Z)-3-ethyl-2-[[(3E)-3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 88871249
2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide
CID 146051099
(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole iodide
CID 165361639
3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole
CID 174145776

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole?
The IUPAC name of (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole (CID 59913732) is (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole is CCN1/C(=C/C2=C/C(=C/c3cc[n+](CCOO)c4ccc(C)cc34)CC(C)(C)C2)Sc2ccc(SOc3nncs3)cc21.
What is the InChIKey of (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole?
The InChIKey is ZTBKHUNRLRCVFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34N4O3S3/c1-5-37-29-18-26(43-40-32-35-34-21-41-32)7-9-30(29)42-31(37)17-24-15-23(19-33(3,4)20-24)16-25-10-11-36(12-13-39-38)28-8-6-22(2)14-27(25)28/h6-11,14-18,21H,5,12-13,19-20H2,1-4H3/p+1.
What are the key properties of (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole?
(2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole has a molecular weight of 631.87 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[[(3E)-3-[[1-(2-hydroperoxyethyl)-6-methylquinolin-1-ium-4-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-(1,3,4-thiadiazol-2-yloxysulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 59913732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).