(2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate

C12H7N3O3S — CID 175324340

IUPAC(2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate
SMILESN#Cc1ccccc1OC(=O)c1cc(C(N)=O)ns1
InChIInChI=1S/C12H7N3O3S/c13-6-7-3-1-2-4-9(7)18-12(17)10-5-8(11(14)16)15-19-10/h1-5H,(H2,14,16)
InChIKeyNSOPICDGLMUBHK-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.33
Rot. Bonds3

About (2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate

(2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate (PubChem CID 175324340) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is (2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate
PubChem CID175324340
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC Name(2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate
SMILESN#Cc1ccccc1OC(=O)c1cc(C(N)=O)ns1
InChIInChI=1S/C12H7N3O3S/c13-6-7-3-1-2-4-9(7)18-12(17)10-5-8(11(14)16)15-19-10/h1-5H,(H2,14,16)
InChIKeyNSOPICDGLMUBHK-UHFFFAOYSA-N
XLogP1.33
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate?
The IUPAC name of (2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate (CID 175324340) is (2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate.
What is the SMILES notation for (2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate?
The canonical SMILES for (2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate is N#Cc1ccccc1OC(=O)c1cc(C(N)=O)ns1.
What is the InChIKey of (2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate?
The InChIKey is NSOPICDGLMUBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S/c13-6-7-3-1-2-4-9(7)18-12(17)10-5-8(11(14)16)15-19-10/h1-5H,(H2,14,16).
What are the key properties of (2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate?
(2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate has a molecular weight of 273.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 175324340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).