5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione

C25H25N2O3S2+ — CID 153091467

IUPAC5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione
SMILESCCN1C(=C2C(=O)C(=O)C(c3sc4c([n+]3CC)C=CC(C)C4)=C2O)Sc2cc(C)ccc21
InChIInChI=1S/C25H24N2O3S2/c1-5-26-15-9-7-13(3)11-17(15)31-24(26)19-21(28)20(23(30)22(19)29)25-27(6-2)16-10-8-14(4)12-18(16)32-25/h7-11,14H,5-6,12H2,1-4H3/p+1
InChIKeyVPFYOHPUQRDZNY-UHFFFAOYSA-O
MW465.62 g/mol
LogP4.83
Rot. Bonds3

About 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione

5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione (PubChem CID 153091467) has the molecular formula C25H25N2O3S2+ and a molecular weight of 465.62 g/mol. Its IUPAC name is 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione
PubChem CID153091467
Molecular FormulaC25H25N2O3S2+
Molecular Weight465.62 g/mol
Exact Mass465.13
IUPAC Name5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione
SMILESCCN1C(=C2C(=O)C(=O)C(c3sc4c([n+]3CC)C=CC(C)C4)=C2O)Sc2cc(C)ccc21
InChIInChI=1S/C25H24N2O3S2/c1-5-26-15-9-7-13(3)11-17(15)31-24(26)19-21(28)20(23(30)22(19)29)25-27(6-2)16-10-8-14(4)12-18(16)32-25/h7-11,14H,5-6,12H2,1-4H3/p+1
InChIKeyVPFYOHPUQRDZNY-UHFFFAOYSA-O
XLogP4.83
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione?
The IUPAC name of 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione (CID 153091467) is 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione.
What is the SMILES notation for 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione?
The canonical SMILES for 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione is CCN1C(=C2C(=O)C(=O)C(c3sc4c([n+]3CC)C=CC(C)C4)=C2O)Sc2cc(C)ccc21.
What is the InChIKey of 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione?
The InChIKey is VPFYOHPUQRDZNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N2O3S2/c1-5-26-15-9-7-13(3)11-17(15)31-24(26)19-21(28)20(23(30)22(19)29)25-27(6-2)16-10-8-14(4)12-18(16)32-25/h7-11,14H,5-6,12H2,1-4H3/p+1.
What are the key properties of 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione?
5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione has a molecular weight of 465.62 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(3-ethyl-6-methyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)-4-hydroxycyclopent-3-ene-1,2-dione is sourced from PubChem (CID 153091467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).