[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate

C26H23N3O5S — CID 5030787

IUPAC[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
SMILESCOc1ccc2nc(NC(=O)COC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C26H23N3O5S/c1-33-19-12-13-20-22(14-19)35-26(28-20)29-23(30)16-34-24(31)15-21(17-8-4-2-5-9-17)27-25(32)18-10-6-3-7-11-18/h2-14,21H,15-16H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyQLOCSAUIBGQZLC-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.35
Rot. Bonds9

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate (PubChem CID 5030787) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
PubChem CID5030787
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
SMILESCOc1ccc2nc(NC(=O)COC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C26H23N3O5S/c1-33-19-12-13-20-22(14-19)35-26(28-20)29-23(30)16-34-24(31)15-21(17-8-4-2-5-9-17)27-25(32)18-10-6-3-7-11-18/h2-14,21H,15-16H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyQLOCSAUIBGQZLC-UHFFFAOYSA-N
XLogP4.35
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate (CID 5030787) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate is COc1ccc2nc(NC(=O)COC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2c1.
What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
The InChIKey is QLOCSAUIBGQZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-33-19-12-13-20-22(14-19)35-26(28-20)29-23(30)16-34-24(31)15-21(17-8-4-2-5-9-17)27-25(32)18-10-6-3-7-11-18/h2-14,21H,15-16H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate has a molecular weight of 489.55 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 5030787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).