(2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate

C13H15N5O6S — CID 89252690

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate
SMILES[H]/N=C(\C(=O)ON1C(=O)CCC1=O)c1nsc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H15N5O6S/c1-13(2,3)23-12(22)16-11-15-9(17-25-11)8(14)10(21)24-18-6(19)4-5-7(18)20/h14H,4-5H2,1-3H3,(H,15,16,17,22)/b14-8-
InChIKeyOCPQAPQVZUDAKE-ZSOIEALJSA-N
MW369.36 g/mol
LogP0.86
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 89252690) has the molecular formula C13H15N5O6S and a molecular weight of 369.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate
PubChem CID89252690
Molecular FormulaC13H15N5O6S
Molecular Weight369.36 g/mol
Exact Mass369.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate
SMILES[H]/N=C(\C(=O)ON1C(=O)CCC1=O)c1nsc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H15N5O6S/c1-13(2,3)23-12(22)16-11-15-9(17-25-11)8(14)10(21)24-18-6(19)4-5-7(18)20/h14H,4-5H2,1-3H3,(H,15,16,17,22)/b14-8-
InChIKeyOCPQAPQVZUDAKE-ZSOIEALJSA-N
XLogP0.86
TPSA151.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-chloro-1,2,4-thiadiazol-5-yl)carbamate
CID 67062698
[(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 158952784
(2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68772485
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate
CID 72729002
(2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 140966749
(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid
CID 18659168
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 15817683
2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
CID 83826109
(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid
CID 19746669
tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate
CID 68743050
tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate
CID 175557533
(2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
CID 148551899

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate (CID 89252690) is (2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate is [H]/N=C(\C(=O)ON1C(=O)CCC1=O)c1nsc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is OCPQAPQVZUDAKE-ZSOIEALJSA-N. The full InChI is InChI=1S/C13H15N5O6S/c1-13(2,3)23-12(22)16-11-15-9(17-25-11)8(14)10(21)24-18-6(19)4-5-7(18)20/h14H,4-5H2,1-3H3,(H,15,16,17,22)/b14-8-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 369.36 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 89252690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).