[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C25H22N2O3S — CID 2088987

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C25H22N2O3S/c1-17(2)27(18-10-4-3-5-11-18)23(28)16-30-25(29)20-13-7-6-12-19(20)24-26-21-14-8-9-15-22(21)31-24/h3-15,17H,16H2,1-2H3
InChIKeyYFNZVNNVNITKMZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.56
Rot. Bonds6

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 2088987) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID2088987
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C25H22N2O3S/c1-17(2)27(18-10-4-3-5-11-18)23(28)16-30-25(29)20-13-7-6-12-19(20)24-26-21-14-8-9-15-22(21)31-24/h3-15,17H,16H2,1-2H3
InChIKeyYFNZVNNVNITKMZ-UHFFFAOYSA-N
XLogP5.56
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 2088987) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate is CC(C)N(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is YFNZVNNVNITKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-17(2)27(18-10-4-3-5-11-18)23(28)16-30-25(29)20-13-7-6-12-19(20)24-26-21-14-8-9-15-22(21)31-24/h3-15,17H,16H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 430.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2088987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).