O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate

C15H10ClNO4S — CID 89369252

IUPACO-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate
SMILESCOc1ccc(OC(=S)n2c(=O)oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H10ClNO4S/c1-19-10-3-5-11(6-4-10)20-15(22)17-12-8-9(16)2-7-13(12)21-14(17)18/h2-8H,1H3
InChIKeyRTUFSRBFCDQPHT-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.47
Rot. Bonds2

About O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate

O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate (PubChem CID 89369252) has the molecular formula C15H10ClNO4S and a molecular weight of 335.77 g/mol. Its IUPAC name is O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate.

Molecular Properties

Compound NameO-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate
PubChem CID89369252
Molecular FormulaC15H10ClNO4S
Molecular Weight335.77 g/mol
Exact Mass335.00
IUPAC NameO-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate
SMILESCOc1ccc(OC(=S)n2c(=O)oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H10ClNO4S/c1-19-10-3-5-11(6-4-10)20-15(22)17-12-8-9(16)2-7-13(12)21-14(17)18/h2-8H,1H3
InChIKeyRTUFSRBFCDQPHT-UHFFFAOYSA-N
XLogP3.47
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate?
The IUPAC name of O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate (CID 89369252) is O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate.
What is the SMILES notation for O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate?
The canonical SMILES for O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate is COc1ccc(OC(=S)n2c(=O)oc3ccc(Cl)cc32)cc1.
What is the InChIKey of O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate?
The InChIKey is RTUFSRBFCDQPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO4S/c1-19-10-3-5-11(6-4-10)20-15(22)17-12-8-9(16)2-7-13(12)21-14(17)18/h2-8H,1H3.
What are the key properties of O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate?
O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate has a molecular weight of 335.77 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methoxyphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carbothioate is sourced from PubChem (CID 89369252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).