[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate

C24H16N2O3S — CID 4830727

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc2ncsc2c1
InChIInChI=1S/C24H16N2O3S/c27-22(18-13-25-19-9-5-4-8-17(18)19)23(15-6-2-1-3-7-15)29-24(28)16-10-11-20-21(12-16)30-14-26-20/h1-14,23,25H
InChIKeySKURAOOFYRXNBV-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.56
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4830727) has the molecular formula C24H16N2O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID4830727
Molecular FormulaC24H16N2O3S
Molecular Weight412.47 g/mol
Exact Mass412.09
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc2ncsc2c1
InChIInChI=1S/C24H16N2O3S/c27-22(18-13-25-19-9-5-4-8-17(18)19)23(15-6-2-1-3-7-15)29-24(28)16-10-11-20-21(12-16)30-14-26-20/h1-14,23,25H
InChIKeySKURAOOFYRXNBV-UHFFFAOYSA-N
XLogP5.56
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
CID 3504563
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2653795
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513220
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
CID 2083622
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 4565709
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 16530105
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954517

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate (CID 4830727) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate is O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc2ncsc2c1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is SKURAOOFYRXNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3S/c27-22(18-13-25-19-9-5-4-8-17(18)19)23(15-6-2-1-3-7-15)29-24(28)16-10-11-20-21(12-16)30-14-26-20/h1-14,23,25H.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4830727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).