[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium

C21H20ClN2O2S+ — CID 9048182

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCc1cc2oc(=O)cc(C[NH+](C)[C@@H](C)c3nc4ccccc4s3)c2cc1Cl
InChIInChI=1S/C21H19ClN2O2S/c1-12-8-18-15(10-16(12)22)14(9-20(25)26-18)11-24(3)13(2)21-23-17-6-4-5-7-19(17)27-21/h4-10,13H,11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyZEZCJTKRNWRJNE-ZDUSSCGKSA-O
MW399.92 g/mol
LogP4.14
Rot. Bonds4

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 9048182) has the molecular formula C21H20ClN2O2S+ and a molecular weight of 399.92 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID9048182
Molecular FormulaC21H20ClN2O2S+
Molecular Weight399.92 g/mol
Exact Mass399.09
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCc1cc2oc(=O)cc(C[NH+](C)[C@@H](C)c3nc4ccccc4s3)c2cc1Cl
InChIInChI=1S/C21H19ClN2O2S/c1-12-8-18-15(10-16(12)22)14(9-20(25)26-18)11-24(3)13(2)21-23-17-6-4-5-7-19(17)27-21/h4-10,13H,11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyZEZCJTKRNWRJNE-ZDUSSCGKSA-O
XLogP4.14
TPSA47.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium with MolForge

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

Launch Full Analysis

Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048075
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium
CID 8804992
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium
CID 8805214
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718421
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9047997
6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one
CID 8828917
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284735
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135486528

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium (CID 9048182) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium is Cc1cc2oc(=O)cc(C[NH+](C)[C@@H](C)c3nc4ccccc4s3)c2cc1Cl.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is ZEZCJTKRNWRJNE-ZDUSSCGKSA-O. The full InChI is InChI=1S/C21H19ClN2O2S/c1-12-8-18-15(10-16(12)22)14(9-20(25)26-18)11-24(3)13(2)21-23-17-6-4-5-7-19(17)27-21/h4-10,13H,11H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 399.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 9048182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).