7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H17Cl2N4O3S2+ — CID 2463648

IUPAC7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc2sccn12
InChIInChI=1S/C17H16Cl2N4O3S2/c18-12-1-2-14(19)15(9-12)28(25,26)22-5-3-21(4-6-22)11-13-10-16(24)23-7-8-27-17(23)20-13/h1-2,7-10H,3-6,11H2/p+1
InChIKeyPIINRFBZEKUUMO-UHFFFAOYSA-O
MW460.39 g/mol
LogP1.15
Rot. Bonds4

About 7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2463648) has the molecular formula C17H17Cl2N4O3S2+ and a molecular weight of 460.39 g/mol. Its IUPAC name is 7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2463648
Molecular FormulaC17H17Cl2N4O3S2+
Molecular Weight460.39 g/mol
Exact Mass459.01
IUPAC Name7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc2sccn12
InChIInChI=1S/C17H16Cl2N4O3S2/c18-12-1-2-14(19)15(9-12)28(25,26)22-5-3-21(4-6-22)11-13-10-16(24)23-7-8-27-17(23)20-13/h1-2,7-10H,3-6,11H2/p+1
InChIKeyPIINRFBZEKUUMO-UHFFFAOYSA-O
XLogP1.15
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8745200
7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2467161
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3922240
7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9259001
7-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17382749
1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 6957242
7-[(3,5-dichloroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 78795438
1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4107120
7-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6464868
7-[(2-amino-4-chlorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43251011
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
(3,4-dichlorophenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 2499540

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2463648) is 7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc2sccn12.
What is the InChIKey of 7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PIINRFBZEKUUMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16Cl2N4O3S2/c18-12-1-2-14(19)15(9-12)28(25,26)22-5-3-21(4-6-22)11-13-10-16(24)23-7-8-27-17(23)20-13/h1-2,7-10H,3-6,11H2/p+1.
What are the key properties of 7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 460.39 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2463648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).