3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol

C13H14ClNO3S — CID 79682966

IUPAC3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H14ClNO3S/c14-10-3-1-9(2-4-10)12-5-15-13(18-12)8-19-7-11(17)6-16/h1-5,11,16-17H,6-8H2
InChIKeyCWXIQCMWAUQGKL-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.58
Rot. Bonds6

About 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol

3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol (PubChem CID 79682966) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol
PubChem CID79682966
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H14ClNO3S/c14-10-3-1-9(2-4-10)12-5-15-13(18-12)8-19-7-11(17)6-16/h1-5,11,16-17H,6-8H2
InChIKeyCWXIQCMWAUQGKL-UHFFFAOYSA-N
XLogP2.58
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol with MolForge

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Related Compounds

(2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol
CID 97078393
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butan-1-ol
CID 65416210
3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol
CID 79682678
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-ol
CID 115042364
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid
CID 119208866
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate
CID 65211720
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid
CID 119171906
(2R)-2-amino-3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]propanoic acid
CID 61142516
5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-amine
CID 43249855
5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyridin-2-amine
CID 43301714
N-[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]phenyl]acetamide
CID 8819518
2-methyl-3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]propan-1-amine
CID 66225626

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol (CID 79682966) is 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol is OCC(O)CSCc1ncc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol?
The InChIKey is CWXIQCMWAUQGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c14-10-3-1-9(2-4-10)12-5-15-13(18-12)8-19-7-11(17)6-16/h1-5,11,16-17H,6-8H2.
What are the key properties of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol?
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol has a molecular weight of 299.78 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).