[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

C18H15ClN2O5S2 — CID 2104436

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C18H15ClN2O5S2/c19-12-5-7-13(8-6-12)28(24,25)10-9-17(23)26-11-16(22)21-18-20-14-3-1-2-4-15(14)27-18/h1-8H,9-11H2,(H,20,21,22)
InChIKeyJSKYLCBEIIPHSY-UHFFFAOYSA-N
MW438.91 g/mol
LogP3.30
Rot. Bonds7

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 2104436) has the molecular formula C18H15ClN2O5S2 and a molecular weight of 438.91 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID2104436
Molecular FormulaC18H15ClN2O5S2
Molecular Weight438.91 g/mol
Exact Mass438.01
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C18H15ClN2O5S2/c19-12-5-7-13(8-6-12)28(24,25)10-9-17(23)26-11-16(22)21-18-20-14-3-1-2-4-15(14)27-18/h1-8H,9-11H2,(H,20,21,22)
InChIKeyJSKYLCBEIIPHSY-UHFFFAOYSA-N
XLogP3.30
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (CID 2104436) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is JSKYLCBEIIPHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5S2/c19-12-5-7-13(8-6-12)28(24,25)10-9-17(23)26-11-16(22)21-18-20-14-3-1-2-4-15(14)27-18/h1-8H,9-11H2,(H,20,21,22).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 438.91 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 2104436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).