[N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate

C11H9ClN4O3S — CID 13150552

IUPAC[N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate
SMILESO=C(CCl)ON(C(=O)Nc1cnns1)c1ccccc1
InChIInChI=1S/C11H9ClN4O3S/c12-6-10(17)19-16(8-4-2-1-3-5-8)11(18)14-9-7-13-15-20-9/h1-5,7H,6H2,(H,14,18)
InChIKeyCMZJPPUUMBLGCF-UHFFFAOYSA-N
MW312.74 g/mol
LogP2.27
Rot. Bonds3

About [N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate

[N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate (PubChem CID 13150552) has the molecular formula C11H9ClN4O3S and a molecular weight of 312.74 g/mol. Its IUPAC name is [N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate.

Molecular Properties

Compound Name[N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate
PubChem CID13150552
Molecular FormulaC11H9ClN4O3S
Molecular Weight312.74 g/mol
Exact Mass312.01
IUPAC Name[N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate
SMILESO=C(CCl)ON(C(=O)Nc1cnns1)c1ccccc1
InChIInChI=1S/C11H9ClN4O3S/c12-6-10(17)19-16(8-4-2-1-3-5-8)11(18)14-9-7-13-15-20-9/h1-5,7H,6H2,(H,14,18)
InChIKeyCMZJPPUUMBLGCF-UHFFFAOYSA-N
XLogP2.27
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chlorobenzoate
CID 13150557
1-phenyl-1-propoxy-3-(thiadiazol-5-yl)urea
CID 13150559
2-[4-methyl-N-(thiadiazol-5-ylcarbamoyl)anilino]acetic acid
CID 114913138
1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea
CID 118947903
2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid
CID 114911796
ethyl N-(thiadiazol-5-yl)carbamate
CID 12707508
1-(2-ethoxyphenyl)-3-(thiadiazol-5-yl)urea
CID 99796134
2-hydroxy-3-methoxy-N-(thiadiazol-5-yl)benzamide
CID 114912813
(N-benzoylanilino) 3-oxobutanoate
CID 71384277
5-[(thiadiazol-5-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 114913031
2-hydroxy-3-methyl-N-(thiadiazol-5-yl)benzamide
CID 114912821
2-(2-carbamothioylphenoxy)-N-(thiadiazol-5-yl)acetamide
CID 114912654

Frequently Asked Questions

What is the IUPAC name of [N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate?
The IUPAC name of [N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate (CID 13150552) is [N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate.
What is the SMILES notation for [N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate?
The canonical SMILES for [N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate is O=C(CCl)ON(C(=O)Nc1cnns1)c1ccccc1.
What is the InChIKey of [N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate?
The InChIKey is CMZJPPUUMBLGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3S/c12-6-10(17)19-16(8-4-2-1-3-5-8)11(18)14-9-7-13-15-20-9/h1-5,7H,6H2,(H,14,18).
What are the key properties of [N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate?
[N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate has a molecular weight of 312.74 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(thiadiazol-5-ylcarbamoyl)anilino] 2-chloroacetate is sourced from PubChem (CID 13150552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).