[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide

C28H21IN2OS2 — CID 15064311

IUPAC[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide
SMILESCC[n+]1c(/C=C/c2cc(C(=O)c3ccccc3)n3c2sc2ccccc23)sc2ccccc21.[I-]
InChIInChI=1S/C28H21N2OS2.HI/c1-2-29-21-12-6-8-14-24(21)32-26(29)17-16-20-18-23(27(31)19-10-4-3-5-11-19)30-22-13-7-9-15-25(22)33-28(20)30;/h3-18H,2H2,1H3;1H/q+1;/p-1
InChIKeyFPAWMRZVMUZWMM-UHFFFAOYSA-M
MW592.53 g/mol
LogP4.08
Rot. Bonds5

About [3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide

[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide (PubChem CID 15064311) has the molecular formula C28H21IN2OS2 and a molecular weight of 592.53 g/mol. Its IUPAC name is [3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide.

Molecular Properties

Compound Name[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide
PubChem CID15064311
Molecular FormulaC28H21IN2OS2
Molecular Weight592.53 g/mol
Exact Mass592.01
IUPAC Name[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide
SMILESCC[n+]1c(/C=C/c2cc(C(=O)c3ccccc3)n3c2sc2ccccc23)sc2ccccc21.[I-]
InChIInChI=1S/C28H21N2OS2.HI/c1-2-29-21-12-6-8-14-24(21)32-26(29)17-16-20-18-23(27(31)19-10-4-3-5-11-19)30-22-13-7-9-15-25(22)33-28(20)30;/h3-18H,2H2,1H3;1H/q+1;/p-1
InChIKeyFPAWMRZVMUZWMM-UHFFFAOYSA-M
XLogP4.08
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide?
The IUPAC name of [3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide (CID 15064311) is [3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide.
What is the SMILES notation for [3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide?
The canonical SMILES for [3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide is CC[n+]1c(/C=C/c2cc(C(=O)c3ccccc3)n3c2sc2ccccc23)sc2ccccc21.[I-].
What is the InChIKey of [3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide?
The InChIKey is FPAWMRZVMUZWMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H21N2OS2.HI/c1-2-29-21-12-6-8-14-24(21)32-26(29)17-16-20-18-23(27(31)19-10-4-3-5-11-19)30-22-13-7-9-15-25(22)33-28(20)30;/h3-18H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of [3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide?
[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide has a molecular weight of 592.53 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide is sourced from PubChem (CID 15064311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).