3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid

C25H18N2O3S2 — CID 101193863

IUPAC3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccccc1CC(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C25H18N2O3S2/c28-20(14-23(29)30)16-8-2-1-7-15(16)13-17(24-26-18-9-3-5-11-21(18)31-24)25-27-19-10-4-6-12-22(19)32-25/h1-12,17H,13-14H2,(H,29,30)
InChIKeyWJIUUDIPPINACR-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.94
Rot. Bonds7

About 3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid

3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid (PubChem CID 101193863) has the molecular formula C25H18N2O3S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid
PubChem CID101193863
Molecular FormulaC25H18N2O3S2
Molecular Weight458.56 g/mol
Exact Mass458.08
IUPAC Name3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccccc1CC(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C25H18N2O3S2/c28-20(14-23(29)30)16-8-2-1-7-15(16)13-17(24-26-18-9-3-5-11-21(18)31-24)25-27-19-10-4-6-12-22(19)32-25/h1-12,17H,13-14H2,(H,29,30)
InChIKeyWJIUUDIPPINACR-UHFFFAOYSA-N
XLogP5.94
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
2-(1,3-benzothiazol-2-yl)-N-hydroxy-2-phenylacetamide
CID 87443913
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid (CID 101193863) is 3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid is O=C(O)CC(=O)c1ccccc1CC(c1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of 3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid?
The InChIKey is WJIUUDIPPINACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S2/c28-20(14-23(29)30)16-8-2-1-7-15(16)13-17(24-26-18-9-3-5-11-21(18)31-24)25-27-19-10-4-6-12-22(19)32-25/h1-12,17H,13-14H2,(H,29,30).
What are the key properties of 3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid?
3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid has a molecular weight of 458.56 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 101193863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).