2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid

C17H12ClNO3S — CID 21408752

IUPAC2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1ncc(-c2ccc(-c3ccc(Cl)cc3)cc2)o1
InChIInChI=1S/C17H12ClNO3S/c18-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14-9-19-16(22-14)15(23)17(20)21/h1-9,15,23H,(H,20,21)
InChIKeyBQHOZRLSWUXFAO-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.72
Rot. Bonds4

About 2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid

2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid (PubChem CID 21408752) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
PubChem CID21408752
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1ncc(-c2ccc(-c3ccc(Cl)cc3)cc2)o1
InChIInChI=1S/C17H12ClNO3S/c18-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14-9-19-16(22-14)15(23)17(20)21/h1-9,15,23H,(H,20,21)
InChIKeyBQHOZRLSWUXFAO-UHFFFAOYSA-N
XLogP4.72
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
CID 21408973
2-[(1R)-1-chloroethyl]-5-(4-chlorophenyl)-1,3-oxazole
CID 93258003
1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65181487
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylamino]-3-methylbutanoic acid
CID 43468615
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl-methylamino]acetic acid
CID 43442560
2-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 57371463
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid
CID 119208866
2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
CID 54436088
5-(4-chlorophenyl)-N,N-dimethyl-1,3-oxazol-2-amine
CID 13332314
2-(1-chloroethyl)-5-(3-chloro-4-fluorophenyl)-1,3-oxazole
CID 43144224
tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate
CID 175431587
5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid
CID 82049028

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The IUPAC name of 2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid (CID 21408752) is 2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The canonical SMILES for 2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid is O=C(O)C(S)c1ncc(-c2ccc(-c3ccc(Cl)cc3)cc2)o1.
What is the InChIKey of 2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The InChIKey is BQHOZRLSWUXFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c18-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14-9-19-16(22-14)15(23)17(20)21/h1-9,15,23H,(H,20,21).
What are the key properties of 2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid has a molecular weight of 345.81 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-chlorophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid is sourced from PubChem (CID 21408752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).