3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C22H16N6O3S2 — CID 164606237

IUPAC3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3sc4nccc(=O)n4c3-c3ccccc3)n2)c1
InChIInChI=1S/C22H16N6O3S2/c23-33(30,31)16-8-4-7-15(13-16)26-21-24-11-9-17(27-21)20-19(14-5-2-1-3-6-14)28-18(29)10-12-25-22(28)32-20/h1-13H,(H2,23,30,31)(H,24,26,27)
InChIKeyIASPAULBKNJVKU-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.27
Rot. Bonds5

About 3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 164606237) has the molecular formula C22H16N6O3S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID164606237
Molecular FormulaC22H16N6O3S2
Molecular Weight476.54 g/mol
Exact Mass476.07
IUPAC Name3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3sc4nccc(=O)n4c3-c3ccccc3)n2)c1
InChIInChI=1S/C22H16N6O3S2/c23-33(30,31)16-8-4-7-15(13-16)26-21-24-11-9-17(27-21)20-19(14-5-2-1-3-6-14)28-18(29)10-12-25-22(28)32-20/h1-13H,(H2,23,30,31)(H,24,26,27)
InChIKeyIASPAULBKNJVKU-UHFFFAOYSA-N
XLogP3.27
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 164606215
3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 164606257
3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10475912
3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71458572
3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane
CID 143712190
3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide
CID 174512129
[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
CID 118514070
3-(1,3-benzothiazol-2-ylamino)benzenesulfonamide
CID 29067972
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
N-[[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 11567302

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 164606237) is 3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(-c3sc4nccc(=O)n4c3-c3ccccc3)n2)c1.
What is the InChIKey of 3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is IASPAULBKNJVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3S2/c23-33(30,31)16-8-4-7-15(13-16)26-21-24-11-9-17(27-21)20-19(14-5-2-1-3-6-14)28-18(29)10-12-25-22(28)32-20/h1-13H,(H2,23,30,31)(H,24,26,27).
What are the key properties of 3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 476.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 164606237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).