3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole

C11H9ClN2OS — CID 56975856

IUPAC3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
SMILESS=C=NCC1C=C(c2cccc(Cl)c2)NO1
InChIInChI=1S/C11H9ClN2OS/c12-9-3-1-2-8(4-9)11-5-10(15-14-11)6-13-7-16/h1-5,10,14H,6H2
InChIKeyFRBURYUYINOHQO-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.69
Rot. Bonds3

About 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole

3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole (PubChem CID 56975856) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
PubChem CID56975856
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
SMILESS=C=NCC1C=C(c2cccc(Cl)c2)NO1
InChIInChI=1S/C11H9ClN2OS/c12-9-3-1-2-8(4-9)11-5-10(15-14-11)6-13-7-16/h1-5,10,14H,6H2
InChIKeyFRBURYUYINOHQO-UHFFFAOYSA-N
XLogP2.69
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-Fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57175537
5-(Isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 56980359
5-(Isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57050486
3-(2,4-Dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57190853
5-(2-Isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57243345
3-(2,6-Dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57304147
3-(4-Chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57315058
3-(2-Chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57320975
[3-(3-Chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 123799007

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole (CID 56975856) is 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole is S=C=NCC1C=C(c2cccc(Cl)c2)NO1.
What is the InChIKey of 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is FRBURYUYINOHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-9-3-1-2-8(4-9)11-5-10(15-14-11)6-13-7-16/h1-5,10,14H,6H2.
What are the key properties of 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 252.73 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 56975856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).