[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate

C22H23N3O6S2 — CID 55927992

IUPAC[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C22H23N3O6S2/c1-15(24-33(28,29)18-9-5-4-6-10-18)21(27)31-13-17-14-32-22(23-17)25(16(2)26)19-11-7-8-12-20(19)30-3/h4-12,14-15,24H,13H2,1-3H3/t15-/m0/s1
InChIKeyBOZBKYIAPHNDLO-HNNXBMFYSA-N
MW489.58 g/mol
LogP3.25
Rot. Bonds9

About [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55927992) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55927992
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C22H23N3O6S2/c1-15(24-33(28,29)18-9-5-4-6-10-18)21(27)31-13-17-14-32-22(23-17)25(16(2)26)19-11-7-8-12-20(19)30-3/h4-12,14-15,24H,13H2,1-3H3/t15-/m0/s1
InChIKeyBOZBKYIAPHNDLO-HNNXBMFYSA-N
XLogP3.25
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7478091
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
CID 42983321
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-cyclopropyl-2-pyrrolidin-1-ylacetate
CID 75524646
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7284487
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311287
N-[4-[(4-acetylphenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
CID 31980575
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548719
2-O-[[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30203234
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386935
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 1H-indole-3-carboxylate
CID 27535390
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate
CID 42983212
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42983244

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate (CID 55927992) is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate is COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)cs1.
What is the InChIKey of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is BOZBKYIAPHNDLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-15(24-33(28,29)18-9-5-4-6-10-18)21(27)31-13-17-14-32-22(23-17)25(16(2)26)19-11-7-8-12-20(19)30-3/h4-12,14-15,24H,13H2,1-3H3/t15-/m0/s1.
What are the key properties of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate?
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 489.58 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55927992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).