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

C22H23N2O2S+ — CID 9048075

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCc1ccc2c(C[NH+](C)[C@@H](C)c3nc4ccccc4s3)cc(=O)oc2c1
InChIInChI=1S/C22H22N2O2S/c1-4-15-9-10-17-16(12-21(25)26-19(17)11-15)13-24(3)14(2)22-23-18-7-5-6-8-20(18)27-22/h5-12,14H,4,13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyGZCFUPWSHOSYOL-AWEZNQCLSA-O
MW379.51 g/mol
LogP3.74
Rot. Bonds5

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

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 9048075) has the molecular formula C22H23N2O2S+ and a molecular weight of 379.51 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID9048075
Molecular FormulaC22H23N2O2S+
Molecular Weight379.51 g/mol
Exact Mass379.15
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCc1ccc2c(C[NH+](C)[C@@H](C)c3nc4ccccc4s3)cc(=O)oc2c1
InChIInChI=1S/C22H22N2O2S/c1-4-15-9-10-17-16(12-21(25)26-19(17)11-15)13-24(3)14(2)22-23-18-7-5-6-8-20(18)27-22/h5-12,14H,4,13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyGZCFUPWSHOSYOL-AWEZNQCLSA-O
XLogP3.74
TPSA47.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048182
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium
CID 9284835
4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one
CID 167821157
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9047220
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284735
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
(5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9298834
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737
[(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
7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337714
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 9047830

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium (CID 9048075) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium is CCc1ccc2c(C[NH+](C)[C@@H](C)c3nc4ccccc4s3)cc(=O)oc2c1.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is GZCFUPWSHOSYOL-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H22N2O2S/c1-4-15-9-10-17-16(12-21(25)26-19(17)11-15)13-24(3)14(2)22-23-18-7-5-6-8-20(18)27-22/h5-12,14H,4,13H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 379.51 g/mol, XLogP of 3.74, 5 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]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 9048075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).