[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium

C18H23N4O3S+ — CID 9048539

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](C)[C@H](C)c2nc3ccccc3s2)NC(=O)NC1
InChIInChI=1S/C18H22N4O3S/c1-4-25-17(23)12-9-19-18(24)21-14(12)10-22(3)11(2)16-20-13-7-5-6-8-15(13)26-16/h5-8,11H,4,9-10H2,1-3H3,(H2,19,21,24)/p+1/t11-/m1/s1
InChIKeyZNZAXVKVYDTBSY-LLVKDONJSA-O
MW375.47 g/mol
LogP1.00
Rot. Bonds6

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium (PubChem CID 9048539) has the molecular formula C18H23N4O3S+ and a molecular weight of 375.47 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium
PubChem CID9048539
Molecular FormulaC18H23N4O3S+
Molecular Weight375.47 g/mol
Exact Mass375.15
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](C)[C@H](C)c2nc3ccccc3s2)NC(=O)NC1
InChIInChI=1S/C18H22N4O3S/c1-4-25-17(23)12-9-19-18(24)21-14(12)10-22(3)11(2)16-20-13-7-5-6-8-15(13)26-16/h5-8,11H,4,9-10H2,1-3H3,(H2,19,21,24)/p+1/t11-/m1/s1
InChIKeyZNZAXVKVYDTBSY-LLVKDONJSA-O
XLogP1.00
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium with MolForge

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium
CID 8803002
ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8676891
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
[(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
ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29395065
[(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium
CID 8710360
(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8559267
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium
CID 8804996
ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 66227241
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047405

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium (CID 9048539) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium is CCOC(=O)C1=C(C[NH+](C)[C@H](C)c2nc3ccccc3s2)NC(=O)NC1.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium?
The InChIKey is ZNZAXVKVYDTBSY-LLVKDONJSA-O. The full InChI is InChI=1S/C18H22N4O3S/c1-4-25-17(23)12-9-19-18(24)21-14(12)10-22(3)11(2)16-20-13-7-5-6-8-15(13)26-16/h5-8,11H,4,9-10H2,1-3H3,(H2,19,21,24)/p+1/t11-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium has a molecular weight of 375.47 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium is sourced from PubChem (CID 9048539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).