methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate

C13H16N4O5S — CID 72729002

IUPACmethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate
SMILESC#CCON=C(C(=O)OC)c1nsc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H16N4O5S/c1-6-7-21-16-8(10(18)20-5)9-14-11(23-17-9)15-12(19)22-13(2,3)4/h1H,7H2,2-5H3,(H,14,15,17,19)
InChIKeyDUBYLCHUVCHBIJ-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.41
Rot. Bonds5

About methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate

methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate (PubChem CID 72729002) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate
PubChem CID72729002
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Namemethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate
SMILESC#CCON=C(C(=O)OC)c1nsc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H16N4O5S/c1-6-7-21-16-8(10(18)20-5)9-14-11(23-17-9)15-12(19)22-13(2,3)4/h1H,7H2,2-5H3,(H,14,15,17,19)
InChIKeyDUBYLCHUVCHBIJ-UHFFFAOYSA-N
XLogP1.41
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid
CID 18659168
tert-butyl N-(3-chloro-1,2,4-thiadiazol-5-yl)carbamate
CID 67062698
2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
CID 173310345
methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 11013321
methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate
CID 151281323
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid
CID 54294179
(2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate
CID 89252690
2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
CID 83826109
tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate
CID 68743050
(2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
CID 86747079
tert-butyl N-[3-[1-(butanoylamino)propan-2-yl]-1,2,4-thiadiazol-5-yl]carbamate
CID 90954427

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate?
The IUPAC name of methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate (CID 72729002) is methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate.
What is the SMILES notation for methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate?
The canonical SMILES for methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate is C#CCON=C(C(=O)OC)c1nsc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate?
The InChIKey is DUBYLCHUVCHBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-6-7-21-16-8(10(18)20-5)9-14-11(23-17-9)15-12(19)22-13(2,3)4/h1H,7H2,2-5H3,(H,14,15,17,19).
What are the key properties of methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate?
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate has a molecular weight of 340.36 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate is sourced from PubChem (CID 72729002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).