[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate

C21H21N3O4S2 — CID 2915351

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H21N3O4S2/c1-29-12-11-16(22-19(26)14-7-3-2-4-8-14)20(27)28-13-18(25)24-21-23-15-9-5-6-10-17(15)30-21/h2-10,16H,11-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyGDEMURGCUKAEJN-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.33
Rot. Bonds9

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate (PubChem CID 2915351) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
PubChem CID2915351
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H21N3O4S2/c1-29-12-11-16(22-19(26)14-7-3-2-4-8-14)20(27)28-13-18(25)24-21-23-15-9-5-6-10-17(15)30-21/h2-10,16H,11-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyGDEMURGCUKAEJN-UHFFFAOYSA-N
XLogP3.33
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
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] 2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate (CID 2915351) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is GDEMURGCUKAEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-29-12-11-16(22-19(26)14-7-3-2-4-8-14)20(27)28-13-18(25)24-21-23-15-9-5-6-10-17(15)30-21/h2-10,16H,11-13H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 443.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 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] 2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 2915351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).