8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one

C18H16N4O4S2 — CID 168737690

IUPAC8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
SMILESCOc1ccnc2c(=O)n(-c3nc4ccc(OCC(C)C)nc4s3)c(=S)oc12
InChIInChI=1S/C18H16N4O4S2/c1-9(2)8-25-12-5-4-10-15(21-12)28-17(20-10)22-16(23)13-14(26-18(22)27)11(24-3)6-7-19-13/h4-7,9H,8H2,1-3H3
InChIKeyPZRIQJNZWAKBFL-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.76
Rot. Bonds5

About 8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one

8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one (PubChem CID 168737690) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
PubChem CID168737690
Molecular FormulaC18H16N4O4S2
Molecular Weight416.48 g/mol
Exact Mass416.06
IUPAC Name8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
SMILESCOc1ccnc2c(=O)n(-c3nc4ccc(OCC(C)C)nc4s3)c(=S)oc12
InChIInChI=1S/C18H16N4O4S2/c1-9(2)8-25-12-5-4-10-15(21-12)28-17(20-10)22-16(23)13-14(26-18(22)27)11(24-3)6-7-19-13/h4-7,9H,8H2,1-3H3
InChIKeyPZRIQJNZWAKBFL-UHFFFAOYSA-N
XLogP3.76
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
The IUPAC name of 8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one (CID 168737690) is 8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one.
What is the SMILES notation for 8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
The canonical SMILES for 8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one is COc1ccnc2c(=O)n(-c3nc4ccc(OCC(C)C)nc4s3)c(=S)oc12.
What is the InChIKey of 8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
The InChIKey is PZRIQJNZWAKBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c1-9(2)8-25-12-5-4-10-15(21-12)28-17(20-10)22-16(23)13-14(26-18(22)27)11(24-3)6-7-19-13/h4-7,9H,8H2,1-3H3.
What are the key properties of 8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one has a molecular weight of 416.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one is sourced from PubChem (CID 168737690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).