(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate

C17H10ClN3O5S — CID 9310285

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3cc(=O)c4cc(Cl)ccc4o3)sc2n1
InChIInChI=1S/C17H10ClN3O5S/c1-8-4-15(23)21-17(19-8)27-14(20-21)7-25-16(24)13-6-11(22)10-5-9(18)2-3-12(10)26-13/h2-6H,7H2,1H3
InChIKeyAZXJVRZYBKXPMS-UHFFFAOYSA-N
MW403.80 g/mol
LogP2.58
Rot. Bonds3

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 9310285) has the molecular formula C17H10ClN3O5S and a molecular weight of 403.80 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate
PubChem CID9310285
Molecular FormulaC17H10ClN3O5S
Molecular Weight403.80 g/mol
Exact Mass403.00
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3cc(=O)c4cc(Cl)ccc4o3)sc2n1
InChIInChI=1S/C17H10ClN3O5S/c1-8-4-15(23)21-17(19-8)27-14(20-21)7-25-16(24)13-6-11(22)10-5-9(18)2-3-12(10)26-13/h2-6H,7H2,1H3
InChIKeyAZXJVRZYBKXPMS-UHFFFAOYSA-N
XLogP2.58
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate (CID 9310285) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate is Cc1cc(=O)n2nc(COC(=O)c3cc(=O)c4cc(Cl)ccc4o3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is AZXJVRZYBKXPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O5S/c1-8-4-15(23)21-17(19-8)27-14(20-21)7-25-16(24)13-6-11(22)10-5-9(18)2-3-12(10)26-13/h2-6H,7H2,1H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 403.80 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 9310285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).