O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide

C28H27IN4OS2 — CID 139052884

IUPACO-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide
SMILESCc1cc(/C=C/c2n(C)c3ccccc3[n+]2C)c(OC(=S)N(C)C)c(-c2nc3ccccc3s2)c1.[I-]
InChIInChI=1S/C28H27N4OS2.HI/c1-18-16-19(14-15-25-31(4)22-11-7-8-12-23(22)32(25)5)26(33-28(34)30(2)3)20(17-18)27-29-21-10-6-9-13-24(21)35-27;/h6-17H,1-5H3;1H/q+1;/p-1/b15-14+;
InChIKeyKOAVPOMUOPCKRM-WPDLWGESSA-M
MW626.59 g/mol
LogP2.99
Rot. Bonds4

About O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide

O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide (PubChem CID 139052884) has the molecular formula C28H27IN4OS2 and a molecular weight of 626.59 g/mol. Its IUPAC name is O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide.

Molecular Properties

Compound NameO-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide
PubChem CID139052884
Molecular FormulaC28H27IN4OS2
Molecular Weight626.59 g/mol
Exact Mass626.07
IUPAC NameO-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide
SMILESCc1cc(/C=C/c2n(C)c3ccccc3[n+]2C)c(OC(=S)N(C)C)c(-c2nc3ccccc3s2)c1.[I-]
InChIInChI=1S/C28H27N4OS2.HI/c1-18-16-19(14-15-25-31(4)22-11-7-8-12-23(22)32(25)5)26(33-28(34)30(2)3)20(17-18)27-29-21-10-6-9-13-24(21)35-27;/h6-17H,1-5H3;1H/q+1;/p-1/b15-14+;
InChIKeyKOAVPOMUOPCKRM-WPDLWGESSA-M
XLogP2.99
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide with MolForge

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Related Compounds

2-{4-[(1-Benzyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 6603322
2-{1-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-pyrrolidin-2-yl}-1-propyl-1H-benzoimidazole
CID 24789415
2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole;hydrochloride
CID 49860341
2-[[5-(2-Methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2078590
5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 6089564
2-[4-[[1-[(4-Methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1429350
2-[[1-(4-Methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole
CID 4234374
2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 6263369
4-[1-[(4-Methoxyphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
CID 122179929
2-[4-[(1-Benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 647899
(E)-2-[2-(4-(1H-Imidazol-1-yl)propoxyphenyl)ethenyl]benzothiazole
CID 14146384
2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 14146394

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide?
The IUPAC name of O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide (CID 139052884) is O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide.
What is the SMILES notation for O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide?
The canonical SMILES for O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide is Cc1cc(/C=C/c2n(C)c3ccccc3[n+]2C)c(OC(=S)N(C)C)c(-c2nc3ccccc3s2)c1.[I-].
What is the InChIKey of O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide?
The InChIKey is KOAVPOMUOPCKRM-WPDLWGESSA-M. The full InChI is InChI=1S/C28H27N4OS2.HI/c1-18-16-19(14-15-25-31(4)22-11-7-8-12-23(22)32(25)5)26(33-28(34)30(2)3)20(17-18)27-29-21-10-6-9-13-24(21)35-27;/h6-17H,1-5H3;1H/q+1;/p-1/b15-14+;.
What are the key properties of O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide?
O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide has a molecular weight of 626.59 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide is sourced from PubChem (CID 139052884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).