ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate

C17H17N5O4S — CID 53368822

IUPACethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2nnc3ccccc3c2=O)nc1C
InChIInChI=1S/C17H17N5O4S/c1-4-26-16(25)13-9(2)18-17(27-13)19-14(23)10(3)22-15(24)11-7-5-6-8-12(11)20-21-22/h5-8,10H,4H2,1-3H3,(H,18,19,23)
InChIKeyDGXZUMYTPLIDJX-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.93
Rot. Bonds5

About ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 53368822) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID53368822
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Nameethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2nnc3ccccc3c2=O)nc1C
InChIInChI=1S/C17H17N5O4S/c1-4-26-16(25)13-9(2)18-17(27-13)19-14(23)10(3)22-15(24)11-7-5-6-8-12(11)20-21-22/h5-8,10H,4H2,1-3H3,(H,18,19,23)
InChIKeyDGXZUMYTPLIDJX-UHFFFAOYSA-N
XLogP1.93
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-[[(2R)-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 71827680
methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
CID 97265447
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 95395042
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7248184
N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4974474
ethyl 2-[(3-amino-2-methylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974660
ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4791044
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428
ethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2890942
ethyl 4-methyl-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 6615144

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate (CID 53368822) is ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(C)n2nnc3ccccc3c2=O)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is DGXZUMYTPLIDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-4-26-16(25)13-9(2)18-17(27-13)19-14(23)10(3)22-15(24)11-7-5-6-8-12(11)20-21-22/h5-8,10H,4H2,1-3H3,(H,18,19,23).
What are the key properties of ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 53368822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).