3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid)

C89H95N8O6S7+5 — CID 158917785

IUPAC3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid)
SMILESCN1/C(=C/c2cc[n+](CCCCC(=O)O)c3ccccc23)Sc2ccccc21.CSc1sc2ccccc2[n+]1C.CSc1sc2ccccc2[n+]1C.Cc1cc[n+](CCCCC(=O)O)c2ccccc12.Cc1cc[n+](CCCCC(=O)O)c2ccccc12.Cc1ccnc2ccccc12.Cn1c(=S)sc2ccccc21
InChIInChI=1S/C23H22N2O2S.2C15H17NO2.C10H9N.2C9H10NS2.C8H7NS2/c1-24-20-10-4-5-11-21(20)28-22(24)16-17-13-15-25(14-7-6-12-23(26)27)19-9-3-2-8-18(17)19;2*1-12-9-11-16(10-5-4-8-15(17)18)14-7-3-2-6-13(12)14;1-8-6-7-11-10-5-3-2-4-9(8)10;2*1-10-7-5-3-4-6-8(7)12-9(10)11-2;1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5,8-11,13,15-16H,6-7,12,14H2,1H3;2*2-3,6-7,9,11H,4-5,8,10H2,1H3;2-7H,1H3;2*3-6H,1-2H3;2-5H,1H3/q;;;;2*+1;/p+3
InChIKeyUYVUTFBAKWUPHA-UHFFFAOYSA-Q
MW1597.26 g/mol
LogP20.71
Rot. Bonds18

About 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid)

3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid) (PubChem CID 158917785) has the molecular formula C89H95N8O6S7+5 and a molecular weight of 1597.26 g/mol. Its IUPAC name is 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid).

Molecular Properties

Compound Name3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid)
PubChem CID158917785
Molecular FormulaC89H95N8O6S7+5
Molecular Weight1597.26 g/mol
Exact Mass1595.54
IUPAC Name3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid)
SMILESCN1/C(=C/c2cc[n+](CCCCC(=O)O)c3ccccc23)Sc2ccccc21.CSc1sc2ccccc2[n+]1C.CSc1sc2ccccc2[n+]1C.Cc1cc[n+](CCCCC(=O)O)c2ccccc12.Cc1cc[n+](CCCCC(=O)O)c2ccccc12.Cc1ccnc2ccccc12.Cn1c(=S)sc2ccccc21
InChIInChI=1S/C23H22N2O2S.2C15H17NO2.C10H9N.2C9H10NS2.C8H7NS2/c1-24-20-10-4-5-11-21(20)28-22(24)16-17-13-15-25(14-7-6-12-23(26)27)19-9-3-2-8-18(17)19;2*1-12-9-11-16(10-5-4-8-15(17)18)14-7-3-2-6-13(12)14;1-8-6-7-11-10-5-3-2-4-9(8)10;2*1-10-7-5-3-4-6-8(7)12-9(10)11-2;1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5,8-11,13,15-16H,6-7,12,14H2,1H3;2*2-3,6-7,9,11H,4-5,8,10H2,1H3;2-7H,1H3;2*3-6H,1-2H3;2-5H,1H3/q;;;;2*+1;/p+3
InChIKeyUYVUTFBAKWUPHA-UHFFFAOYSA-Q
XLogP20.71
TPSA152.36 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001597.26
LogP ≤ 520.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid)?
The IUPAC name of 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid) (CID 158917785) is 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid).
What is the SMILES notation for 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid)?
The canonical SMILES for 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid) is CN1/C(=C/c2cc[n+](CCCCC(=O)O)c3ccccc23)Sc2ccccc21.CSc1sc2ccccc2[n+]1C.CSc1sc2ccccc2[n+]1C.Cc1cc[n+](CCCCC(=O)O)c2ccccc12.Cc1cc[n+](CCCCC(=O)O)c2ccccc12.Cc1ccnc2ccccc12.Cn1c(=S)sc2ccccc21.
What is the InChIKey of 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid)?
The InChIKey is UYVUTFBAKWUPHA-UHFFFAOYSA-Q. The full InChI is InChI=1S/C23H22N2O2S.2C15H17NO2.C10H9N.2C9H10NS2.C8H7NS2/c1-24-20-10-4-5-11-21(20)28-22(24)16-17-13-15-25(14-7-6-12-23(26)27)19-9-3-2-8-18(17)19;2*1-12-9-11-16(10-5-4-8-15(17)18)14-7-3-2-6-13(12)14;1-8-6-7-11-10-5-3-2-4-9(8)10;2*1-10-7-5-3-4-6-8(7)12-9(10)11-2;1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5,8-11,13,15-16H,6-7,12,14H2,1H3;2*2-3,6-7,9,11H,4-5,8,10H2,1H3;2-7H,1H3;2*3-6H,1-2H3;2-5H,1H3/q;;;;2*+1;/p+3.
What are the key properties of 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid)?
3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid) has a molecular weight of 1597.26 g/mol, XLogP of 20.71, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-benzothiazole-2-thione;5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoic acid;bis(3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium);4-methylquinoline;bis(5-(4-methylquinolin-1-ium-1-yl)pentanoic acid) is sourced from PubChem (CID 158917785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).