methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate

C21H17N5O4S — CID 97265447

IUPACmethyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@@H](C)n2nnc3ccccc3c2=O)sc1-c1ccccc1
InChIInChI=1S/C21H17N5O4S/c1-12(26-19(28)14-10-6-7-11-15(14)24-25-26)18(27)23-21-22-16(20(29)30-2)17(31-21)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,22,23,27)/t12-/m1/s1
InChIKeyZJZQDYVGYSEHMP-GFCCVEGCSA-N
MW435.47 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate

methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 97265447) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID97265447
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Namemethyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@@H](C)n2nnc3ccccc3c2=O)sc1-c1ccccc1
InChIInChI=1S/C21H17N5O4S/c1-12(26-19(28)14-10-6-7-11-15(14)24-25-26)18(27)23-21-22-16(20(29)30-2)17(31-21)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,22,23,27)/t12-/m1/s1
InChIKeyZJZQDYVGYSEHMP-GFCCVEGCSA-N
XLogP2.90
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 53368822
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 95395042
(2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 52900061
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4974474
methyl 5-phenyl-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 71829708
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 7553409
N-(3,4-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4899863
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate (CID 97265447) is methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)[C@@H](C)n2nnc3ccccc3c2=O)sc1-c1ccccc1.
What is the InChIKey of methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is ZJZQDYVGYSEHMP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-12(26-19(28)14-10-6-7-11-15(14)24-25-26)18(27)23-21-22-16(20(29)30-2)17(31-21)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,22,23,27)/t12-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 435.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 97265447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).