ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

C18H17N5O4S — CID 51896614

IUPACethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2sc(NC(=O)Cn3nnc4ccccc4c3=O)nc21
InChIInChI=1S/C18H17N5O4S/c1-2-27-17(26)11-7-8-13-15(11)20-18(28-13)19-14(24)9-23-16(25)10-5-3-4-6-12(10)21-22-23/h3-6,11H,2,7-9H2,1H3,(H,19,20,24)/t11-/m1/s1
InChIKeyGGNCXYCGGLQMCA-LLVKDONJSA-N
MW399.43 g/mol
LogP1.48
Rot. Bonds5

About ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (PubChem CID 51896614) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
PubChem CID51896614
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Nameethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2sc(NC(=O)Cn3nnc4ccccc4c3=O)nc21
InChIInChI=1S/C18H17N5O4S/c1-2-27-17(26)11-7-8-13-15(11)20-18(28-13)19-14(24)9-23-16(25)10-5-3-4-6-12(10)21-22-23/h3-6,11H,2,7-9H2,1H3,(H,19,20,24)/t11-/m1/s1
InChIKeyGGNCXYCGGLQMCA-LLVKDONJSA-N
XLogP1.48
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (4R)-2-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 51868465
methyl 2-[2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 38985459
ethyl 2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 121084077
ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 45497720
ethyl (4S)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 51894262
ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7698554
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24647730
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24509256
ethyl 2-[(5-methyl-3-pyridinyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 107587125
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 134030287
ethyl 2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 51261916

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The IUPAC name of ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (CID 51896614) is ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.
What is the SMILES notation for ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The canonical SMILES for ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is CCOC(=O)[C@@H]1CCc2sc(NC(=O)Cn3nnc4ccccc4c3=O)nc21.
What is the InChIKey of ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The InChIKey is GGNCXYCGGLQMCA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-2-27-17(26)11-7-8-13-15(11)20-18(28-13)19-14(24)9-23-16(25)10-5-3-4-6-12(10)21-22-23/h3-6,11H,2,7-9H2,1H3,(H,19,20,24)/t11-/m1/s1.
What are the key properties of ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate has a molecular weight of 399.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is sourced from PubChem (CID 51896614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).