2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C16H10ClN3O2S — CID 14491438

IUPAC2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=c1c2ccccc2nc2sc(COc3ccccc3Cl)nn12
InChIInChI=1S/C16H10ClN3O2S/c17-11-6-2-4-8-13(11)22-9-14-19-20-15(21)10-5-1-3-7-12(10)18-16(20)23-14/h1-8H,9H2
InChIKeyPUNBPSNATBZAHP-UHFFFAOYSA-N
MW343.80 g/mol
LogP3.54
Rot. Bonds3

About 2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 14491438) has the molecular formula C16H10ClN3O2S and a molecular weight of 343.80 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID14491438
Molecular FormulaC16H10ClN3O2S
Molecular Weight343.80 g/mol
Exact Mass343.02
IUPAC Name2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=c1c2ccccc2nc2sc(COc3ccccc3Cl)nn12
InChIInChI=1S/C16H10ClN3O2S/c17-11-6-2-4-8-13(11)22-9-14-19-20-15(21)10-5-1-3-7-12(10)18-16(20)23-14/h1-8H,9H2
InChIKeyPUNBPSNATBZAHP-UHFFFAOYSA-N
XLogP3.54
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 14491438) is 2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is O=c1c2ccccc2nc2sc(COc3ccccc3Cl)nn12.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is PUNBPSNATBZAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2S/c17-11-6-2-4-8-13(11)22-9-14-19-20-15(21)10-5-1-3-7-12(10)18-16(20)23-14/h1-8H,9H2.
What are the key properties of 2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 343.80 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 14491438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).