2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole

C5H3ClN2S2 — CID 22450549

IUPAC2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole
SMILESS=C=NCc1cnc(Cl)s1
InChIInChI=1S/C5H3ClN2S2/c6-5-8-2-4(10-5)1-7-3-9/h2H,1H2
InChIKeyWLTBYNVIRCGXOL-UHFFFAOYSA-N
MW190.68 g/mol
LogP2.40
Rot. Bonds2

About 2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole

2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole (PubChem CID 22450549) has the molecular formula C5H3ClN2S2 and a molecular weight of 190.68 g/mol. Its IUPAC name is 2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole
PubChem CID22450549
Molecular FormulaC5H3ClN2S2
Molecular Weight190.68 g/mol
Exact Mass189.94
IUPAC Name2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole
SMILESS=C=NCc1cnc(Cl)s1
InChIInChI=1S/C5H3ClN2S2/c6-5-8-2-4(10-5)1-7-3-9/h2H,1H2
InChIKeyWLTBYNVIRCGXOL-UHFFFAOYSA-N
XLogP2.40
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.68
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-5-(isothiocyanatomethyl)-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-chloro-5-(isothiocyanatomethyl)-1,3-thiazole?
The IUPAC name of 2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole (CID 22450549) is 2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole?
The canonical SMILES for 2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole is S=C=NCc1cnc(Cl)s1.
What is the InChIKey of 2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole?
The InChIKey is WLTBYNVIRCGXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2S2/c6-5-8-2-4(10-5)1-7-3-9/h2H,1H2.
What are the key properties of 2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole?
2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole has a molecular weight of 190.68 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole is sourced from PubChem (CID 22450549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).