(2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one

C23H24N2O5S — CID 135874086

IUPAC(2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one
SMILESCCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H24N2O5S/c1-4-30-17-12-8-11-16-19(24-31(28,29)22(16)17)18-21(26)20(14(2)3)25(23(18)27)13-15-9-6-5-7-10-15/h5-12,14,20,26H,4,13H2,1-3H3/t20-/m0/s1
InChIKeyFPSGXKZQUCVXTH-FQEVSTJZSA-N
MW440.52 g/mol
LogP3.46
Rot. Bonds6

About (2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one

(2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one (PubChem CID 135874086) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one
PubChem CID135874086
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one
SMILESCCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H24N2O5S/c1-4-30-17-12-8-11-16-19(24-31(28,29)22(16)17)18-21(26)20(14(2)3)25(23(18)27)13-15-9-6-5-7-10-15/h5-12,14,20,26H,4,13H2,1-3H3/t20-/m0/s1
InChIKeyFPSGXKZQUCVXTH-FQEVSTJZSA-N
XLogP3.46
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one (CID 135874086) is (2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one is CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)C)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one?
The InChIKey is FPSGXKZQUCVXTH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-4-30-17-12-8-11-16-19(24-31(28,29)22(16)17)18-21(26)20(14(2)3)25(23(18)27)13-15-9-6-5-7-10-15/h5-12,14,20,26H,4,13H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one?
(2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one has a molecular weight of 440.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 135874086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).