2-isocyanato-4-prop-2-enyl-1,3-thiazole

C7H6N2OS — CID 23062282

IUPAC2-isocyanato-4-prop-2-enyl-1,3-thiazole
SMILESC=CCc1csc(N=C=O)n1
InChIInChI=1S/C7H6N2OS/c1-2-3-6-4-11-7(9-6)8-5-10/h2,4H,1,3H2
InChIKeySGKIJSGLWBIXTF-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.84
Rot. Bonds3

About 2-isocyanato-4-prop-2-enyl-1,3-thiazole

2-isocyanato-4-prop-2-enyl-1,3-thiazole (PubChem CID 23062282) has the molecular formula C7H6N2OS and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-isocyanato-4-prop-2-enyl-1,3-thiazole.

Molecular Properties

Compound Name2-isocyanato-4-prop-2-enyl-1,3-thiazole
PubChem CID23062282
Molecular FormulaC7H6N2OS
Molecular Weight166.20 g/mol
Exact Mass166.02
IUPAC Name2-isocyanato-4-prop-2-enyl-1,3-thiazole
SMILESC=CCc1csc(N=C=O)n1
InChIInChI=1S/C7H6N2OS/c1-2-3-6-4-11-7(9-6)8-5-10/h2,4H,1,3H2
InChIKeySGKIJSGLWBIXTF-UHFFFAOYSA-N
XLogP1.84
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.84
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 12378205
CID 12378205
CID 50988207
CID 50988207
CID 163664875
CID 163664875
CID 124024115
CID 124024115
CID 83854193
CID 83854193
CID 15475343
CID 15475343
CID 23062240
CID 23062240
CID 23062256
CID 23062256
CID 23062272
CID 23062272
CID 53903486
CID 53903486
CID 54015327
CID 54015327
CID 54195891
CID 54195891

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-prop-2-enyl-1,3-thiazole?
The IUPAC name of 2-isocyanato-4-prop-2-enyl-1,3-thiazole (CID 23062282) is 2-isocyanato-4-prop-2-enyl-1,3-thiazole.
What is the SMILES notation for 2-isocyanato-4-prop-2-enyl-1,3-thiazole?
The canonical SMILES for 2-isocyanato-4-prop-2-enyl-1,3-thiazole is C=CCc1csc(N=C=O)n1.
What is the InChIKey of 2-isocyanato-4-prop-2-enyl-1,3-thiazole?
The InChIKey is SGKIJSGLWBIXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c1-2-3-6-4-11-7(9-6)8-5-10/h2,4H,1,3H2.
What are the key properties of 2-isocyanato-4-prop-2-enyl-1,3-thiazole?
2-isocyanato-4-prop-2-enyl-1,3-thiazole has a molecular weight of 166.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-prop-2-enyl-1,3-thiazole is sourced from PubChem (CID 23062282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).