5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

C15H14ClN3O3S — CID 87645027

IUPAC5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1noc2c1CN(C(=S)NCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C15H14ClN3O3S/c16-10-3-1-9(2-4-10)7-17-15(23)19-6-5-12-11(8-19)13(14(20)21)18-22-12/h1-4H,5-8H2,(H,17,23)(H,20,21)
InChIKeyOZBAGWWTWFPOIT-UHFFFAOYSA-N
MW351.82 g/mol
LogP2.46
Rot. Bonds3

About 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 87645027) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
PubChem CID87645027
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC Name5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1noc2c1CN(C(=S)NCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C15H14ClN3O3S/c16-10-3-1-9(2-4-10)7-17-15(23)19-6-5-12-11(8-19)13(14(20)21)18-22-12/h1-4H,5-8H2,(H,17,23)(H,20,21)
InChIKeyOZBAGWWTWFPOIT-UHFFFAOYSA-N
XLogP2.46
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid 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

4-[[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 56749369
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369
N-[(4-chlorophenyl)methyl]-1-methyl-5-(2-phenylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066501
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19654475
2-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
CID 56751638
N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 969906
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325550
[3-(4-chlorophenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 121146664
3-(piperidine-1-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylic acid
CID 68643968
N-[(4-chlorophenyl)methyl]-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22581193
N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8743683

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (CID 87645027) is 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is O=C(O)c1noc2c1CN(C(=S)NCc1ccc(Cl)cc1)CC2.
What is the InChIKey of 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
The InChIKey is OZBAGWWTWFPOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c16-10-3-1-9(2-4-10)7-17-15(23)19-6-5-12-11(8-19)13(14(20)21)18-22-12/h1-4H,5-8H2,(H,17,23)(H,20,21).
What are the key properties of 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 351.82 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 87645027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).