(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C23H23N3O5S2 — CID 4579077

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3csc(-c4ccccc4)n3)c2)CC1
InChIInChI=1S/C23H23N3O5S2/c1-17(27)25-10-12-26(13-11-25)33(29,30)21-9-5-8-19(14-21)23(28)31-15-20-16-32-22(24-20)18-6-3-2-4-7-18/h2-9,14,16H,10-13,15H2,1H3
InChIKeyYSFTVJNRQRWKJO-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.02
Rot. Bonds6

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 4579077) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID4579077
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3csc(-c4ccccc4)n3)c2)CC1
InChIInChI=1S/C23H23N3O5S2/c1-17(27)25-10-12-26(13-11-25)33(29,30)21-9-5-8-19(14-21)23(28)31-15-20-16-32-22(24-20)18-6-3-2-4-7-18/h2-9,14,16H,10-13,15H2,1H3
InChIKeyYSFTVJNRQRWKJO-UHFFFAOYSA-N
XLogP3.02
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-Benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2364925
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate
CID 2386763
[2-[[4-(4-Methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2388844
(2-Phenyl-1,3-thiazol-4-yl)methyl benzoate
CID 2386621
(2-Phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 2111702
1,3-Benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate
CID 2361462
(2-Methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2440566
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2386613
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 24236509
methyl 4-(N-(2-(2-(4-fluorophenyl)thiazol-4-yl)ethyl)sulfamoyl)benzoate
CID 71796463
Methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate
CID 58729207
Methyl 2-ethyl-5-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propylsulfamoyl]benzoate
CID 60058904

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 4579077) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3csc(-c4ccccc4)n3)c2)CC1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is YSFTVJNRQRWKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-17(27)25-10-12-26(13-11-25)33(29,30)21-9-5-8-19(14-21)23(28)31-15-20-16-32-22(24-20)18-6-3-2-4-7-18/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 485.59 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 4579077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).