4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide

C17H12Cl2N6O2S2 — CID 44569893

IUPAC4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C17H12Cl2N6O2S2/c18-11-2-1-3-12(19)13(11)24-17-25-14-15(21-8-22-16(14)28-17)23-9-4-6-10(7-5-9)29(20,26)27/h1-8H,(H,24,25)(H2,20,26,27)(H,21,22,23)
InChIKeyZBKYZKLPUVBTTJ-UHFFFAOYSA-N
MW467.36 g/mol
LogP4.53
Rot. Bonds5

About 4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide

4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide (PubChem CID 44569893) has the molecular formula C17H12Cl2N6O2S2 and a molecular weight of 467.36 g/mol. Its IUPAC name is 4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide
PubChem CID44569893
Molecular FormulaC17H12Cl2N6O2S2
Molecular Weight467.36 g/mol
Exact Mass465.98
IUPAC Name4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C17H12Cl2N6O2S2/c18-11-2-1-3-12(19)13(11)24-17-25-14-15(21-8-22-16(14)28-17)23-9-4-6-10(7-5-9)29(20,26)27/h1-8H,(H,24,25)(H2,20,26,27)(H,21,22,23)
InChIKeyZBKYZKLPUVBTTJ-UHFFFAOYSA-N
XLogP4.53
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide (CID 44569893) is 4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1.
What is the InChIKey of 4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide?
The InChIKey is ZBKYZKLPUVBTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6O2S2/c18-11-2-1-3-12(19)13(11)24-17-25-14-15(21-8-22-16(14)28-17)23-9-4-6-10(7-5-9)29(20,26)27/h1-8H,(H,24,25)(H2,20,26,27)(H,21,22,23).
What are the key properties of 4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide?
4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide has a molecular weight of 467.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dichloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide is sourced from PubChem (CID 44569893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).