2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C19H16N6O2S3 — CID 2546197

IUPAC2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCC(C)(C)c1nnc2sc(SCc3cc(=O)n4c(n3)sc3ccccc34)nn2c1=O
InChIInChI=1S/C19H16N6O2S3/c1-19(2,3)14-15(27)25-17(22-21-14)30-18(23-25)28-9-10-8-13(26)24-11-6-4-5-7-12(11)29-16(24)20-10/h4-8H,9H2,1-3H3
InChIKeyYREUHSMRECINPY-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.36
Rot. Bonds3

About 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2546197) has the molecular formula C19H16N6O2S3 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2546197
Molecular FormulaC19H16N6O2S3
Molecular Weight456.58 g/mol
Exact Mass456.05
IUPAC Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCC(C)(C)c1nnc2sc(SCc3cc(=O)n4c(n3)sc3ccccc34)nn2c1=O
InChIInChI=1S/C19H16N6O2S3/c1-19(2,3)14-15(27)25-17(22-21-14)30-18(23-25)28-9-10-8-13(26)24-11-6-4-5-7-12(11)29-16(24)20-10/h4-8H,9H2,1-3H3
InChIKeyYREUHSMRECINPY-UHFFFAOYSA-N
XLogP3.36
TPSA94.52 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2546197) is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is CC(C)(C)c1nnc2sc(SCc3cc(=O)n4c(n3)sc3ccccc34)nn2c1=O.
What is the InChIKey of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is YREUHSMRECINPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S3/c1-19(2,3)14-15(27)25-17(22-21-14)30-18(23-25)28-9-10-8-13(26)24-11-6-4-5-7-12(11)29-16(24)20-10/h4-8H,9H2,1-3H3.
What are the key properties of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 456.58 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2546197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).