2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C19H18N4O5S — CID 27441081

IUPAC2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCOc1ccc(OC)c(Nc2nn3c(=O)c4cc(OC)c(OC)cc4nc3s2)c1
InChIInChI=1S/C19H18N4O5S/c1-25-10-5-6-14(26-2)13(7-10)20-18-22-23-17(24)11-8-15(27-3)16(28-4)9-12(11)21-19(23)29-18/h5-9H,1-4H3,(H,20,22)
InChIKeyANZZCDCJBQTMEP-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.08
Rot. Bonds6

About 2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 27441081) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID27441081
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCOc1ccc(OC)c(Nc2nn3c(=O)c4cc(OC)c(OC)cc4nc3s2)c1
InChIInChI=1S/C19H18N4O5S/c1-25-10-5-6-14(26-2)13(7-10)20-18-22-23-17(24)11-8-15(27-3)16(28-4)9-12(11)21-19(23)29-18/h5-9H,1-4H3,(H,20,22)
InChIKeyANZZCDCJBQTMEP-UHFFFAOYSA-N
XLogP3.08
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 27441081) is 2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is COc1ccc(OC)c(Nc2nn3c(=O)c4cc(OC)c(OC)cc4nc3s2)c1.
What is the InChIKey of 2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is ANZZCDCJBQTMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-25-10-5-6-14(26-2)13(7-10)20-18-22-23-17(24)11-8-15(27-3)16(28-4)9-12(11)21-19(23)29-18/h5-9H,1-4H3,(H,20,22).
What are the key properties of 2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 414.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyanilino)-7,8-dimethoxy-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 27441081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).