3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide

C20H23N2O2S2+ — CID 3579107

IUPAC3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESCc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1C1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N2O2S2/c1-14-10-16(11-15(2)22(14)17-8-9-26(23,24)13-17)12-20-21(3)18-6-4-5-7-19(18)25-20/h4-7,10-12,17H,8-9,13H2,1-3H3/q+1
InChIKeyOTBNHLYVOMUJFL-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.49
Rot. Bonds2

About 3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide

3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide (PubChem CID 3579107) has the molecular formula C20H23N2O2S2+ and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide
PubChem CID3579107
Molecular FormulaC20H23N2O2S2+
Molecular Weight387.55 g/mol
Exact Mass387.12
IUPAC Name3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESCc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1C1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N2O2S2/c1-14-10-16(11-15(2)22(14)17-8-9-26(23,24)13-17)12-20-21(3)18-6-4-5-7-19(18)25-20/h4-7,10-12,17H,8-9,13H2,1-3H3/q+1
InChIKeyOTBNHLYVOMUJFL-UHFFFAOYSA-N
XLogP3.49
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide (CID 3579107) is 3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide is Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide?
The InChIKey is OTBNHLYVOMUJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O2S2/c1-14-10-16(11-15(2)22(14)17-8-9-26(23,24)13-17)12-20-21(3)18-6-4-5-7-19(18)25-20/h4-7,10-12,17H,8-9,13H2,1-3H3/q+1.
What are the key properties of 3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide?
3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide has a molecular weight of 387.55 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 3579107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).