2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole

C7H8N2OS — CID 63240261

IUPAC2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole
SMILESCc1csc(CCN=C=O)n1
InChIInChI=1S/C7H8N2OS/c1-6-4-11-7(9-6)2-3-8-5-10/h4H,2-3H2,1H3
InChIKeyNRWNEFLANDAOOX-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.33
Rot. Bonds3

About 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole

2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole (PubChem CID 63240261) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole
PubChem CID63240261
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole
SMILESCc1csc(CCN=C=O)n1
InChIInChI=1S/C7H8N2OS/c1-6-4-11-7(9-6)2-3-8-5-10/h4H,2-3H2,1H3
InChIKeyNRWNEFLANDAOOX-UHFFFAOYSA-N
XLogP1.33
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.33
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'}

Analyze 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole?
The IUPAC name of 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole (CID 63240261) is 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole?
The canonical SMILES for 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole is Cc1csc(CCN=C=O)n1.
What is the InChIKey of 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole?
The InChIKey is NRWNEFLANDAOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-6-4-11-7(9-6)2-3-8-5-10/h4H,2-3H2,1H3.
What are the key properties of 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole?
2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole has a molecular weight of 168.22 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole is sourced from PubChem (CID 63240261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).