methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate

C20H23N5O4S — CID 170350225

IUPACmethyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C(C(=O)N2CC(O)CC2c2nc3ccccc3s2)C(C)C)nn1
InChIInChI=1S/C20H23N5O4S/c1-11(2)17(25-10-14(22-23-25)20(28)29-3)19(27)24-9-12(26)8-15(24)18-21-13-6-4-5-7-16(13)30-18/h4-7,10-12,15,17,26H,8-9H2,1-3H3
InChIKeyJATZTYVOQNMRHI-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.21
Rot. Bonds5

About methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate

methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate (PubChem CID 170350225) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate
PubChem CID170350225
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Namemethyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C(C(=O)N2CC(O)CC2c2nc3ccccc3s2)C(C)C)nn1
InChIInChI=1S/C20H23N5O4S/c1-11(2)17(25-10-14(22-23-25)20(28)29-3)19(27)24-9-12(26)8-15(24)18-21-13-6-4-5-7-16(13)30-18/h4-7,10-12,15,17,26H,8-9H2,1-3H3
InChIKeyJATZTYVOQNMRHI-UHFFFAOYSA-N
XLogP2.21
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(4-thiophen-2-yltriazol-1-yl)butan-1-one
CID 170350552
1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one
CID 170350473
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964109
methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
CID 103107574
(2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one
CID 127255341
methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate
CID 103108025
tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 177123075
methyl 1-[1-(cyclopropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103107694
[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
CID 29140010
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-ethyltriazol-4-yl)methanone
CID 138027573

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate (CID 170350225) is methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate is COC(=O)c1cn(C(C(=O)N2CC(O)CC2c2nc3ccccc3s2)C(C)C)nn1.
What is the InChIKey of methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate?
The InChIKey is JATZTYVOQNMRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-11(2)17(25-10-14(22-23-25)20(28)29-3)19(27)24-9-12(26)8-15(24)18-21-13-6-4-5-7-16(13)30-18/h4-7,10-12,15,17,26H,8-9H2,1-3H3.
What are the key properties of methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate?
methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 170350225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).