[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

C19H19N3O5S2 — CID 16532565

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19N3O5S2/c1-12(19(24)21-13-6-8-14(9-7-13)29(20,25)26)27-18(23)11-10-17-22-15-4-2-3-5-16(15)28-17/h2-9,12H,10-11H2,1H3,(H,21,24)(H2,20,25,26)
InChIKeySITKHVHNFJAVBN-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.45
Rot. Bonds7

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 16532565) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID16532565
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19N3O5S2/c1-12(19(24)21-13-6-8-14(9-7-13)29(20,25)26)27-18(23)11-10-17-22-15-4-2-3-5-16(15)28-17/h2-9,12H,10-11H2,1H3,(H,21,24)(H2,20,25,26)
InChIKeySITKHVHNFJAVBN-UHFFFAOYSA-N
XLogP2.45
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846973
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896043
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895836
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pentanoate
CID 7790407
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-sulfamoylphenyl)acetamide
CID 9035089
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-methoxyacetate
CID 42970369
[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 4804277

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 16532565) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is CC(OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is SITKHVHNFJAVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-12(19(24)21-13-6-8-14(9-7-13)29(20,25)26)27-18(23)11-10-17-22-15-4-2-3-5-16(15)28-17/h2-9,12H,10-11H2,1H3,(H,21,24)(H2,20,25,26).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 433.51 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 16532565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).