carbamoyl 1,3-thiazole-5-carboxylate

C5H4N2O3S — CID 175264955

IUPACcarbamoyl 1,3-thiazole-5-carboxylate
SMILESNC(=O)OC(=O)c1cncs1
InChIInChI=1S/C5H4N2O3S/c6-5(9)10-4(8)3-1-7-2-11-3/h1-2H,(H2,6,9)
InChIKeyPTNQYDXTTQGLCW-UHFFFAOYSA-N
MW172.17 g/mol
LogP0.38
Rot. Bonds1

About carbamoyl 1,3-thiazole-5-carboxylate

carbamoyl 1,3-thiazole-5-carboxylate (PubChem CID 175264955) has the molecular formula C5H4N2O3S and a molecular weight of 172.17 g/mol. Its IUPAC name is carbamoyl 1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namecarbamoyl 1,3-thiazole-5-carboxylate
PubChem CID175264955
Molecular FormulaC5H4N2O3S
Molecular Weight172.17 g/mol
Exact Mass171.99
IUPAC Namecarbamoyl 1,3-thiazole-5-carboxylate
SMILESNC(=O)OC(=O)c1cncs1
InChIInChI=1S/C5H4N2O3S/c6-5(9)10-4(8)3-1-7-2-11-3/h1-2H,(H2,6,9)
InChIKeyPTNQYDXTTQGLCW-UHFFFAOYSA-N
XLogP0.38
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-thiazole-5-carboxamide;hydrobromide
CID 164945589
1-(1,3-thiazol-5-yl)propan-1-one
CID 54522425
N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 23525711
methanesulfonic acid;1,3-thiazole-5-carboxamide
CID 174614259
[4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate
CID 170173622
N-(2-amino-2-oxoethoxy)-1,3-thiazole-5-carboxamide
CID 103901233
N'-(1,3-thiazole-5-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 139226744
lithium 1,3-thiazole-5-carboxylate
CID 67211399
N'-hydroxy-1,3-thiazole-5-carboximidamide
CID 55281090
1-methyl-1-(1,3-thiazole-5-carbonylamino)urea
CID 130710603
1,3-thiazole-5-carbothiohydrazide
CID 88657254
N-(2-aminoethyl)-1,3-thiazole-5-carboxamide
CID 83617604

Frequently Asked Questions

What is the IUPAC name of carbamoyl 1,3-thiazole-5-carboxylate?
The IUPAC name of carbamoyl 1,3-thiazole-5-carboxylate (CID 175264955) is carbamoyl 1,3-thiazole-5-carboxylate.
What is the SMILES notation for carbamoyl 1,3-thiazole-5-carboxylate?
The canonical SMILES for carbamoyl 1,3-thiazole-5-carboxylate is NC(=O)OC(=O)c1cncs1.
What is the InChIKey of carbamoyl 1,3-thiazole-5-carboxylate?
The InChIKey is PTNQYDXTTQGLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S/c6-5(9)10-4(8)3-1-7-2-11-3/h1-2H,(H2,6,9).
What are the key properties of carbamoyl 1,3-thiazole-5-carboxylate?
carbamoyl 1,3-thiazole-5-carboxylate has a molecular weight of 172.17 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 1,3-thiazole-5-carboxylate is sourced from PubChem (CID 175264955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).