[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

C22H25N3O6S2 — CID 55941957

IUPAC[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3O6S2/c1-14(24-33(28,29)17-11-9-16(30-4)10-12-17)22(27)31-15(2)21(26)25(3)13-20-23-18-7-5-6-8-19(18)32-20/h5-12,14-15,24H,13H2,1-4H3/t14-,15?/m0/s1
InChIKeyJGUTZDQJXYUBMQ-MLCCFXAWSA-N
MW491.59 g/mol
LogP2.56
Rot. Bonds9

About [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55941957) has the molecular formula C22H25N3O6S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55941957
Molecular FormulaC22H25N3O6S2
Molecular Weight491.59 g/mol
Exact Mass491.12
IUPAC Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3O6S2/c1-14(24-33(28,29)17-11-9-16(30-4)10-12-17)22(27)31-15(2)21(26)25(3)13-20-23-18-7-5-6-8-19(18)32-20/h5-12,14-15,24H,13H2,1-4H3/t14-,15?/m0/s1
InChIKeyJGUTZDQJXYUBMQ-MLCCFXAWSA-N
XLogP2.56
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941177
N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46787802
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 55526282
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
CID 134038096
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
(1-anilino-1-oxopropan-2-yl) (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928591
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 55526362
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55524427
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24549976
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927675

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55941957) is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is JGUTZDQJXYUBMQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H25N3O6S2/c1-14(24-33(28,29)17-11-9-16(30-4)10-12-17)22(27)31-15(2)21(26)25(3)13-20-23-18-7-5-6-8-19(18)32-20/h5-12,14-15,24H,13H2,1-4H3/t14-,15?/m0/s1.
What are the key properties of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 491.59 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55941957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).