2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate

C25H26N2O2S2 — CID 6515209

IUPAC2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate
SMILESCCC(/C=C1\Sc2ccc(C)cc2N1CC)=C\c1sc2ccc(C)cc2[n+]1CC(=O)[O-]
InChIInChI=1S/C25H26N2O2S2/c1-5-18(13-23-26(6-2)19-11-16(3)7-9-21(19)30-23)14-24-27(15-25(28)29)20-12-17(4)8-10-22(20)31-24/h7-14H,5-6,15H2,1-4H3
InChIKeyFRMNAFRWMAEMRV-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.82
Rot. Bonds6

About 2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate

2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate (PubChem CID 6515209) has the molecular formula C25H26N2O2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate.

Molecular Properties

Compound Name2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate
PubChem CID6515209
Molecular FormulaC25H26N2O2S2
Molecular Weight450.63 g/mol
Exact Mass450.14
IUPAC Name2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate
SMILESCCC(/C=C1\Sc2ccc(C)cc2N1CC)=C\c1sc2ccc(C)cc2[n+]1CC(=O)[O-]
InChIInChI=1S/C25H26N2O2S2/c1-5-18(13-23-26(6-2)19-11-16(3)7-9-21(19)30-23)14-24-27(15-25(28)29)20-12-17(4)8-10-22(20)31-24/h7-14H,5-6,15H2,1-4H3
InChIKeyFRMNAFRWMAEMRV-UHFFFAOYSA-N
XLogP4.82
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate?
The IUPAC name of 2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate (CID 6515209) is 2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate.
What is the SMILES notation for 2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate?
The canonical SMILES for 2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate is CCC(/C=C1\Sc2ccc(C)cc2N1CC)=C\c1sc2ccc(C)cc2[n+]1CC(=O)[O-].
What is the InChIKey of 2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate?
The InChIKey is FRMNAFRWMAEMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S2/c1-5-18(13-23-26(6-2)19-11-16(3)7-9-21(19)30-23)14-24-27(15-25(28)29)20-12-17(4)8-10-22(20)31-24/h7-14H,5-6,15H2,1-4H3.
What are the key properties of 2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate?
2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate has a molecular weight of 450.63 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate is sourced from PubChem (CID 6515209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).