4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione

C16H10ClNO3S — CID 21408852

IUPAC4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccc3c(c2)OCO3)c(-c2cccc(Cl)c2)o1
InChIInChI=1S/C16H10ClNO3S/c17-11-3-1-2-10(6-11)15-14(18-16(22)21-15)9-4-5-12-13(7-9)20-8-19-12/h1-7H,8H2,(H,18,22)
InChIKeySDDPACFPROTRIP-UHFFFAOYSA-N
MW331.78 g/mol
LogP5.05
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione

4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione (PubChem CID 21408852) has the molecular formula C16H10ClNO3S and a molecular weight of 331.78 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione
PubChem CID21408852
Molecular FormulaC16H10ClNO3S
Molecular Weight331.78 g/mol
Exact Mass331.01
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccc3c(c2)OCO3)c(-c2cccc(Cl)c2)o1
InChIInChI=1S/C16H10ClNO3S/c17-11-3-1-2-10(6-11)15-14(18-16(22)21-15)9-4-5-12-13(7-9)20-8-19-12/h1-7H,8H2,(H,18,22)
InChIKeySDDPACFPROTRIP-UHFFFAOYSA-N
XLogP5.05
TPSA47.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.78
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione (CID 21408852) is 4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione is S=c1[nH]c(-c2ccc3c(c2)OCO3)c(-c2cccc(Cl)c2)o1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione?
The InChIKey is SDDPACFPROTRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO3S/c17-11-3-1-2-10(6-11)15-14(18-16(22)21-15)9-4-5-12-13(7-9)20-8-19-12/h1-7H,8H2,(H,18,22).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione?
4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione has a molecular weight of 331.78 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 21408852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).