methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate

C8H10ClN3O3S — CID 80625112

IUPACmethyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1nnc(Cl)s1
InChIInChI=1S/C8H10ClN3O3S/c1-8(2,6(14)15-3)10-4(13)5-11-12-7(9)16-5/h1-3H3,(H,10,13)
InChIKeyJLRCXCILTKYFBQ-UHFFFAOYSA-N
MW263.71 g/mol
LogP0.87
Rot. Bonds3

About methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate

methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate (PubChem CID 80625112) has the molecular formula C8H10ClN3O3S and a molecular weight of 263.71 g/mol. Its IUPAC name is methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate
PubChem CID80625112
Molecular FormulaC8H10ClN3O3S
Molecular Weight263.71 g/mol
Exact Mass263.01
IUPAC Namemethyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1nnc(Cl)s1
InChIInChI=1S/C8H10ClN3O3S/c1-8(2,6(14)15-3)10-4(13)5-11-12-7(9)16-5/h1-3H3,(H,10,13)
InChIKeyJLRCXCILTKYFBQ-UHFFFAOYSA-N
XLogP0.87
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate (CID 80625112) is methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1nnc(Cl)s1.
What is the InChIKey of methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate?
The InChIKey is JLRCXCILTKYFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O3S/c1-8(2,6(14)15-3)10-4(13)5-11-12-7(9)16-5/h1-3H3,(H,10,13).
What are the key properties of methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate?
methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate has a molecular weight of 263.71 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]-2-methylpropanoate is sourced from PubChem (CID 80625112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).