ethyl 5-isocyanato-1,2-thiazole-3-carboxylate

C7H6N2O3S — CID 23062278

IUPACethyl 5-isocyanato-1,2-thiazole-3-carboxylate
SMILESCCOC(=O)c1cc(N=C=O)sn1
InChIInChI=1S/C7H6N2O3S/c1-2-12-7(11)5-3-6(8-4-10)13-9-5/h3H,2H2,1H3
InChIKeyLNMARDWQACCZKF-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.29
Rot. Bonds3

About ethyl 5-isocyanato-1,2-thiazole-3-carboxylate

ethyl 5-isocyanato-1,2-thiazole-3-carboxylate (PubChem CID 23062278) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is ethyl 5-isocyanato-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-isocyanato-1,2-thiazole-3-carboxylate
PubChem CID23062278
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC Nameethyl 5-isocyanato-1,2-thiazole-3-carboxylate
SMILESCCOC(=O)c1cc(N=C=O)sn1
InChIInChI=1S/C7H6N2O3S/c1-2-12-7(11)5-3-6(8-4-10)13-9-5/h3H,2H2,1H3
InChIKeyLNMARDWQACCZKF-UHFFFAOYSA-N
XLogP1.29
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-isocyanato-1,2-thiazole-3-carboxylate?
The IUPAC name of ethyl 5-isocyanato-1,2-thiazole-3-carboxylate (CID 23062278) is ethyl 5-isocyanato-1,2-thiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-isocyanato-1,2-thiazole-3-carboxylate?
The canonical SMILES for ethyl 5-isocyanato-1,2-thiazole-3-carboxylate is CCOC(=O)c1cc(N=C=O)sn1.
What is the InChIKey of ethyl 5-isocyanato-1,2-thiazole-3-carboxylate?
The InChIKey is LNMARDWQACCZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S/c1-2-12-7(11)5-3-6(8-4-10)13-9-5/h3H,2H2,1H3.
What are the key properties of ethyl 5-isocyanato-1,2-thiazole-3-carboxylate?
ethyl 5-isocyanato-1,2-thiazole-3-carboxylate has a molecular weight of 198.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-isocyanato-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 23062278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).