2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate

C32H25N2O6S- — CID 23103793

IUPAC2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate
SMILESO=C(NC(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)[O-])c1ccccc1
InChIInChI=1S/C32H26N2O6S/c35-29(22-7-3-1-4-8-22)24-13-16-27-28(20-24)41-32(39)34(27)17-18-40-25-14-11-21(12-15-25)19-26(31(37)38)33-30(36)23-9-5-2-6-10-23/h1-16,20,26H,17-19H2,(H,33,36)(H,37,38)/p-1
InChIKeyKVTJBBGAXYFZGF-UHFFFAOYSA-M
MW565.63 g/mol
LogP3.46
Rot. Bonds11

About 2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate

2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate (PubChem CID 23103793) has the molecular formula C32H25N2O6S- and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Name2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate
PubChem CID23103793
Molecular FormulaC32H25N2O6S-
Molecular Weight565.63 g/mol
Exact Mass565.14
IUPAC Name2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate
SMILESO=C(NC(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)[O-])c1ccccc1
InChIInChI=1S/C32H26N2O6S/c35-29(22-7-3-1-4-8-22)24-13-16-27-28(20-24)41-32(39)34(27)17-18-40-25-14-11-21(12-15-25)19-26(31(37)38)33-30(36)23-9-5-2-6-10-23/h1-16,20,26H,17-19H2,(H,33,36)(H,37,38)/p-1
InChIKeyKVTJBBGAXYFZGF-UHFFFAOYSA-M
XLogP3.46
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate?
The IUPAC name of 2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate (CID 23103793) is 2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for 2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for 2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate is O=C(NC(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate?
The InChIKey is KVTJBBGAXYFZGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26N2O6S/c35-29(22-7-3-1-4-8-22)24-13-16-27-28(20-24)41-32(39)34(27)17-18-40-25-14-11-21(12-15-25)19-26(31(37)38)33-30(36)23-9-5-2-6-10-23/h1-16,20,26H,17-19H2,(H,33,36)(H,37,38)/p-1.
What are the key properties of 2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate?
2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate has a molecular weight of 565.63 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 23103793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).