1-(2-isocyanato-1,3-thiazol-5-yl)ethanone

C6H4N2O2S — CID 23062242

IUPAC1-(2-isocyanato-1,3-thiazol-5-yl)ethanone
SMILESCC(=O)c1cnc(N=C=O)s1
InChIInChI=1S/C6H4N2O2S/c1-4(10)5-2-7-6(11-5)8-3-9/h2H,1H3
InChIKeyPFHAPNXGQMDXGD-UHFFFAOYSA-N
MW168.18 g/mol
LogP1.31
Rot. Bonds2

About 1-(2-isocyanato-1,3-thiazol-5-yl)ethanone

1-(2-isocyanato-1,3-thiazol-5-yl)ethanone (PubChem CID 23062242) has the molecular formula C6H4N2O2S and a molecular weight of 168.18 g/mol. Its IUPAC name is 1-(2-isocyanato-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-isocyanato-1,3-thiazol-5-yl)ethanone
PubChem CID23062242
Molecular FormulaC6H4N2O2S
Molecular Weight168.18 g/mol
Exact Mass168.00
IUPAC Name1-(2-isocyanato-1,3-thiazol-5-yl)ethanone
SMILESCC(=O)c1cnc(N=C=O)s1
InChIInChI=1S/C6H4N2O2S/c1-4(10)5-2-7-6(11-5)8-3-9/h2H,1H3
InChIKeyPFHAPNXGQMDXGD-UHFFFAOYSA-N
XLogP1.31
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2-isocyanato-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-(2-isocyanato-1,3-thiazol-5-yl)ethanone (CID 23062242) is 1-(2-isocyanato-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-(2-isocyanato-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-(2-isocyanato-1,3-thiazol-5-yl)ethanone is CC(=O)c1cnc(N=C=O)s1.
What is the InChIKey of 1-(2-isocyanato-1,3-thiazol-5-yl)ethanone?
The InChIKey is PFHAPNXGQMDXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2S/c1-4(10)5-2-7-6(11-5)8-3-9/h2H,1H3.
What are the key properties of 1-(2-isocyanato-1,3-thiazol-5-yl)ethanone?
1-(2-isocyanato-1,3-thiazol-5-yl)ethanone has a molecular weight of 168.18 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanato-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 23062242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).