3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate

C20H18N2O3S — CID 1426994

IUPAC3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate
SMILESCc1oc2c(C[NH+](C)C)c([O-])ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H18N2O3S/c1-11-17(20-21-14-6-4-5-7-16(14)26-20)18(24)12-8-9-15(23)13(10-22(2)3)19(12)25-11/h4-9,23H,10H2,1-3H3
InChIKeyODTMBXDGVVUVHS-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.10
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate

3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate (PubChem CID 1426994) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate
PubChem CID1426994
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate
SMILESCc1oc2c(C[NH+](C)C)c([O-])ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H18N2O3S/c1-11-17(20-21-14-6-4-5-7-16(14)26-20)18(24)12-8-9-15(23)13(10-22(2)3)19(12)25-11/h4-9,23H,10H2,1-3H3
InChIKeyODTMBXDGVVUVHS-UHFFFAOYSA-N
XLogP2.10
TPSA70.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate (CID 1426994) is 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate is Cc1oc2c(C[NH+](C)C)c([O-])ccc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate?
The InChIKey is ODTMBXDGVVUVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-11-17(20-21-14-6-4-5-7-16(14)26-20)18(24)12-8-9-15(23)13(10-22(2)3)19(12)25-11/h4-9,23H,10H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate?
3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate has a molecular weight of 366.44 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate is sourced from PubChem (CID 1426994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).