dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium

C23H29Cl2N4O3S+ — CID 57494557

IUPACdibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium
SMILESCCCC[NH+](CCCC)Cc1cn2c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc2s1
InChIInChI=1S/C23H28Cl2N4O3S/c1-3-5-9-28(10-6-4-2)13-16-14-29-22(32)20(30)19(27-23(29)33-16)21(31)26-12-15-7-8-17(24)18(25)11-15/h7-8,11,14,30H,3-6,9-10,12-13H2,1-2H3,(H,26,31)/p+1
InChIKeyKGOFZZXLOVZBPK-UHFFFAOYSA-O
MW512.48 g/mol
LogP3.68
Rot. Bonds11

About dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium

dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium (PubChem CID 57494557) has the molecular formula C23H29Cl2N4O3S+ and a molecular weight of 512.48 g/mol. Its IUPAC name is dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium.

Molecular Properties

Compound Namedibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium
PubChem CID57494557
Molecular FormulaC23H29Cl2N4O3S+
Molecular Weight512.48 g/mol
Exact Mass511.13
IUPAC Namedibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium
SMILESCCCC[NH+](CCCC)Cc1cn2c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc2s1
InChIInChI=1S/C23H28Cl2N4O3S/c1-3-5-9-28(10-6-4-2)13-16-14-29-22(32)20(30)19(27-23(29)33-16)21(31)26-12-15-7-8-17(24)18(25)11-15/h7-8,11,14,30H,3-6,9-10,12-13H2,1-2H3,(H,26,31)/p+1
InChIKeyKGOFZZXLOVZBPK-UHFFFAOYSA-O
XLogP3.68
TPSA88.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium?
The IUPAC name of dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium (CID 57494557) is dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium.
What is the SMILES notation for dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium?
The canonical SMILES for dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium is CCCC[NH+](CCCC)Cc1cn2c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc2s1.
What is the InChIKey of dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium?
The InChIKey is KGOFZZXLOVZBPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28Cl2N4O3S/c1-3-5-9-28(10-6-4-2)13-16-14-29-22(32)20(30)19(27-23(29)33-16)21(31)26-12-15-7-8-17(24)18(25)11-15/h7-8,11,14,30H,3-6,9-10,12-13H2,1-2H3,(H,26,31)/p+1.
What are the key properties of dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium?
dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium has a molecular weight of 512.48 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[[7-[(3,4-dichlorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]methyl]azanium is sourced from PubChem (CID 57494557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).