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

C17H21N4O3S+ — CID 8803002

IUPAC1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](C)Cc2nc3ccccc3s2)NC(=O)NC1
InChIInChI=1S/C17H20N4O3S/c1-3-24-16(22)11-8-18-17(23)20-13(11)9-21(2)10-15-19-12-6-4-5-7-14(12)25-15/h4-7H,3,8-10H2,1-2H3,(H2,18,20,23)/p+1
InChIKeyOAPATZIJVYHBKE-UHFFFAOYSA-O
MW361.45 g/mol
LogP0.44
Rot. Bonds6

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

1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium (PubChem CID 8803002) has the molecular formula C17H21N4O3S+ and a molecular weight of 361.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium
PubChem CID8803002
Molecular FormulaC17H21N4O3S+
Molecular Weight361.45 g/mol
Exact Mass361.13
IUPAC Name1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](C)Cc2nc3ccccc3s2)NC(=O)NC1
InChIInChI=1S/C17H20N4O3S/c1-3-24-16(22)11-8-18-17(23)20-13(11)9-21(2)10-15-19-12-6-4-5-7-14(12)25-15/h4-7H,3,8-10H2,1-2H3,(H2,18,20,23)/p+1
InChIKeyOAPATZIJVYHBKE-UHFFFAOYSA-O
XLogP0.44
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium
CID 9048539
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
(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8559267
ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71891914
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 167937916
ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46563948
ethyl 6-[[(2R)-2-benzylpyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 32746684
ethyl 2-oxo-6-[[(2R)-2-phenylmorpholin-4-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 36734020
ethyl 6-[[methyl(2-naphthalen-1-ylethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 86879237
1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium
CID 8803413
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium (CID 8803002) is 1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium is CCOC(=O)C1=C(C[NH+](C)Cc2nc3ccccc3s2)NC(=O)NC1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium?
The InChIKey is OAPATZIJVYHBKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O3S/c1-3-24-16(22)11-8-18-17(23)20-13(11)9-21(2)10-15-19-12-6-4-5-7-14(12)25-15/h4-7H,3,8-10H2,1-2H3,(H2,18,20,23)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium has a molecular weight of 361.45 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium is sourced from PubChem (CID 8803002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).