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

C6H4N2O3S — CID 23062291

IUPACmethyl 5-isocyanato-1,2-thiazole-3-carboxylate
SMILESCOC(=O)c1cc(N=C=O)sn1
InChIInChI=1S/C6H4N2O3S/c1-11-6(10)4-2-5(7-3-9)12-8-4/h2H,1H3
InChIKeyZTAXMCGOXXVBLT-UHFFFAOYSA-N
MW184.18 g/mol
LogP0.90
Rot. Bonds2

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

methyl 5-isocyanato-1,2-thiazole-3-carboxylate (PubChem CID 23062291) has the molecular formula C6H4N2O3S and a molecular weight of 184.18 g/mol. Its IUPAC name is methyl 5-isocyanato-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-isocyanato-1,2-thiazole-3-carboxylate
PubChem CID23062291
Molecular FormulaC6H4N2O3S
Molecular Weight184.18 g/mol
Exact Mass183.99
IUPAC Namemethyl 5-isocyanato-1,2-thiazole-3-carboxylate
SMILESCOC(=O)c1cc(N=C=O)sn1
InChIInChI=1S/C6H4N2O3S/c1-11-6(10)4-2-5(7-3-9)12-8-4/h2H,1H3
InChIKeyZTAXMCGOXXVBLT-UHFFFAOYSA-N
XLogP0.90
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.18
LogP ≤ 50.90
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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Related Compounds

Methyl 5-aminoisothiazole-3-carboxylate
CID 53302115
Propyl 5-nitro-1,2-thiazole-3-carboxylate
CID 12253940
Ethyl 5-isocyanato-1,2-thiazole-3-carboxylate
CID 23062278
Methyl 5-nitroisothiazole-3-carboxylate
CID 59503716
Methyl 5-iodo-1,2-thiazole-3-carboxylate
CID 132350890
Ethyl 5-aminoisothiazole-3-carboxylate
CID 117215197
Propan-2-yl 5-amino-1,2-thiazole-3-carboxylate
CID 117215200
Ethyl 5-nitroisothiazole-3-carboxylate
CID 118705201
tert-Butyl 5-aminoisothiazole-3-carboxylate
CID 121232200
Methyl 5-amino-1,2-thiazole-3-carboxylate hydrochloride
CID 165725630

Frequently Asked Questions

What is the IUPAC name of methyl 5-isocyanato-1,2-thiazole-3-carboxylate?
The IUPAC name of methyl 5-isocyanato-1,2-thiazole-3-carboxylate (CID 23062291) is methyl 5-isocyanato-1,2-thiazole-3-carboxylate.
What is the SMILES notation for methyl 5-isocyanato-1,2-thiazole-3-carboxylate?
The canonical SMILES for methyl 5-isocyanato-1,2-thiazole-3-carboxylate is COC(=O)c1cc(N=C=O)sn1.
What is the InChIKey of methyl 5-isocyanato-1,2-thiazole-3-carboxylate?
The InChIKey is ZTAXMCGOXXVBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O3S/c1-11-6(10)4-2-5(7-3-9)12-8-4/h2H,1H3.
What are the key properties of methyl 5-isocyanato-1,2-thiazole-3-carboxylate?
methyl 5-isocyanato-1,2-thiazole-3-carboxylate has a molecular weight of 184.18 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-isocyanato-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 23062291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).