6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one

C22H23N3O6S — CID 55850105

IUPAC6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4O)CC3)cc2S1(=O)=O
InChIInChI=1S/C22H23N3O6S/c1-14(2)25-22(29)17-8-7-15(13-19(17)32(25,30)31)20(27)23-9-11-24(12-10-23)21(28)16-5-3-4-6-18(16)26/h3-8,13-14,26H,9-12H2,1-2H3
InChIKeyBXNXVWFCYQHJDM-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.54
Rot. Bonds3

About 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one

6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 55850105) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID55850105
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4O)CC3)cc2S1(=O)=O
InChIInChI=1S/C22H23N3O6S/c1-14(2)25-22(29)17-8-7-15(13-19(17)32(25,30)31)20(27)23-9-11-24(12-10-23)21(28)16-5-3-4-6-18(16)26/h3-8,13-14,26H,9-12H2,1-2H3
InChIKeyBXNXVWFCYQHJDM-UHFFFAOYSA-N
XLogP1.54
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one with MolForge

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Related Compounds

5-(Aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-hydroxybenzamide
CID 129318232
N'-(2-hydroxybenzoyl)-4-methyl-3-piperidin-1-ylsulfonylbenzohydrazide
CID 18109154
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-methoxybenzenesulfonamide
CID 357197
(4-Ethylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 49618714
5-aminosulfonyl-N-[(2-pyrrolidinyl)methyl]-2-hydroxybenzamide
CID 129734553
5-(Aminosulfonyl)-N-[(1-ethyl-5-oxo-2-pyrrolidinyl)methyl]-2-hydroxybenzamide
CID 129734560
[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 8838497
[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 8838548
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 8924662
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 8924723
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 8925252

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one (CID 55850105) is 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one is CC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4O)CC3)cc2S1(=O)=O.
What is the InChIKey of 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is BXNXVWFCYQHJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-14(2)25-22(29)17-8-7-15(13-19(17)32(25,30)31)20(27)23-9-11-24(12-10-23)21(28)16-5-3-4-6-18(16)26/h3-8,13-14,26H,9-12H2,1-2H3.
What are the key properties of 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 457.51 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 55850105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).