4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate

C23H21ClN2O4S2 — CID 87446269

IUPAC4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate
SMILESC(=C1CCC[n+]2c1sc1ccccc12)C1=C2Sc3ccccc3N2CCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H21N2S2.ClHO4/c1-3-11-20-18(9-1)24-13-5-7-16(22(24)26-20)15-17-8-6-14-25-19-10-2-4-12-21(19)27-23(17)25;2-1(3,4)5/h1-4,9-12,15H,5-8,13-14H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyHYIUVGNMBQEXJS-UHFFFAOYSA-M
MW489.02 g/mol
LogP1.23
Rot. Bonds1

About 4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate

4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate (PubChem CID 87446269) has the molecular formula C23H21ClN2O4S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate
PubChem CID87446269
Molecular FormulaC23H21ClN2O4S2
Molecular Weight489.02 g/mol
Exact Mass488.06
IUPAC Name4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate
SMILESC(=C1CCC[n+]2c1sc1ccccc12)C1=C2Sc3ccccc3N2CCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H21N2S2.ClHO4/c1-3-11-20-18(9-1)24-13-5-7-16(22(24)26-20)15-17-8-6-14-25-19-10-2-4-12-21(19)27-23(17)25;2-1(3,4)5/h1-4,9-12,15H,5-8,13-14H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyHYIUVGNMBQEXJS-UHFFFAOYSA-M
XLogP1.23
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate?
The IUPAC name of 4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate (CID 87446269) is 4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate.
What is the SMILES notation for 4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate?
The canonical SMILES for 4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate is C(=C1CCC[n+]2c1sc1ccccc12)C1=C2Sc3ccccc3N2CCC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate?
The InChIKey is HYIUVGNMBQEXJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N2S2.ClHO4/c1-3-11-20-18(9-1)24-13-5-7-16(22(24)26-20)15-17-8-6-14-25-19-10-2-4-12-21(19)27-23(17)25;2-1(3,4)5/h1-4,9-12,15H,5-8,13-14H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate?
4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate has a molecular weight of 489.02 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate is sourced from PubChem (CID 87446269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).