1,3-thiazole-2-carbonyl isocyanate

C5H2N2O2S — CID 57153951

IUPAC1,3-thiazole-2-carbonyl isocyanate
SMILESO=C=NC(=O)c1nccs1
InChIInChI=1S/C5H2N2O2S/c8-3-7-4(9)5-6-1-2-10-5/h1-2H
InChIKeyNIBUXJMKIUCWFQ-UHFFFAOYSA-N
MW154.15 g/mol
LogP0.62
Rot. Bonds1

About 1,3-thiazole-2-carbonyl isocyanate

1,3-thiazole-2-carbonyl isocyanate (PubChem CID 57153951) has the molecular formula C5H2N2O2S and a molecular weight of 154.15 g/mol. Its IUPAC name is 1,3-thiazole-2-carbonyl isocyanate.

Molecular Properties

Compound Name1,3-thiazole-2-carbonyl isocyanate
PubChem CID57153951
Molecular FormulaC5H2N2O2S
Molecular Weight154.15 g/mol
Exact Mass153.98
IUPAC Name1,3-thiazole-2-carbonyl isocyanate
SMILESO=C=NC(=O)c1nccs1
InChIInChI=1S/C5H2N2O2S/c8-3-7-4(9)5-6-1-2-10-5/h1-2H
InChIKeyNIBUXJMKIUCWFQ-UHFFFAOYSA-N
XLogP0.62
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Thiazole-2-carbaldehyde
CID 2734903
1,3-Thiazole-2-carboxamide
CID 17750911
1,3-Thiazole-2-carboxylic acid
CID 2762733
1,3-Thiazole-2-carbonyl chloride
CID 2795211
N,N-Diethyl-2-thiazolecarboxamide
CID 110695970
5-Amino-1,3-thiazole-2-carboxamide
CID 14250933
Thiazolecarboxylic acid azide
CID 18771936
Thiazole-2-carbohydrazide
CID 23424176
Bithiazolyl-4-one
CID 66974641
2,2,2-Trifluoro-1-[4-(thiazole-2-carbonyl)-piperazin-1-yl]-ethanone
CID 59626129
5-Fluoro-1,3-thiazole-2-carboxamide
CID 67291866
Fluoro 1,3-thiazole-2-carboxylate
CID 67880229

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazole-2-carbonyl isocyanate?
The IUPAC name of 1,3-thiazole-2-carbonyl isocyanate (CID 57153951) is 1,3-thiazole-2-carbonyl isocyanate.
What is the SMILES notation for 1,3-thiazole-2-carbonyl isocyanate?
The canonical SMILES for 1,3-thiazole-2-carbonyl isocyanate is O=C=NC(=O)c1nccs1.
What is the InChIKey of 1,3-thiazole-2-carbonyl isocyanate?
The InChIKey is NIBUXJMKIUCWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O2S/c8-3-7-4(9)5-6-1-2-10-5/h1-2H.
What are the key properties of 1,3-thiazole-2-carbonyl isocyanate?
1,3-thiazole-2-carbonyl isocyanate has a molecular weight of 154.15 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazole-2-carbonyl isocyanate is sourced from PubChem (CID 57153951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).