phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate

C10H8N2O4S — CID 117218179

IUPACphenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate
SMILESNC1=NS(=O)(=O)C(C(=O)Oc2ccccc2)=C1
InChIInChI=1S/C10H8N2O4S/c11-9-6-8(17(14,15)12-9)10(13)16-7-4-2-1-3-5-7/h1-6H,(H2,11,12)
InChIKeyZBYUQLUSXLWDMP-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.18
Rot. Bonds2

About phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate

phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate (PubChem CID 117218179) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate
PubChem CID117218179
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Namephenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate
SMILESNC1=NS(=O)(=O)C(C(=O)Oc2ccccc2)=C1
InChIInChI=1S/C10H8N2O4S/c11-9-6-8(17(14,15)12-9)10(13)16-7-4-2-1-3-5-7/h1-6H,(H2,11,12)
InChIKeyZBYUQLUSXLWDMP-UHFFFAOYSA-N
XLogP0.18
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-3-carboxylic acid
CID 117218199
5-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-3-carboxylic acid
CID 117218200
phenyl 3,4-diaminobenzoate
CID 22184045
3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid
CID 117215139
3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid
CID 117215136
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
phenyl 4-amino-3-hydroxybenzoate
CID 141431742
phenyl 3-amino-4-hydroxybenzoate
CID 154120307
phenyl 4-amino-1,2-thiazole-5-carboxylate
CID 117218836
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142748203

Frequently Asked Questions

What is the IUPAC name of phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate?
The IUPAC name of phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate (CID 117218179) is phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate.
What is the SMILES notation for phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate?
The canonical SMILES for phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate is NC1=NS(=O)(=O)C(C(=O)Oc2ccccc2)=C1.
What is the InChIKey of phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate?
The InChIKey is ZBYUQLUSXLWDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c11-9-6-8(17(14,15)12-9)10(13)16-7-4-2-1-3-5-7/h1-6H,(H2,11,12).
What are the key properties of phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate?
phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate has a molecular weight of 252.25 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 117218179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).