[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C22H18N2O4S — CID 7239279

IUPAC[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)oc2ccccc12
InChIInChI=1S/C22H18N2O4S/c1-13-16-10-6-7-11-18(16)28-19(13)21(26)27-14(2)20(25)24-22-23-17(12-29-22)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyKDXSEGYUILFWEZ-AWEZNQCLSA-N
MW406.46 g/mol
LogP5.05
Rot. Bonds5

About [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7239279) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7239279
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)oc2ccccc12
InChIInChI=1S/C22H18N2O4S/c1-13-16-10-6-7-11-18(16)28-19(13)21(26)27-14(2)20(25)24-22-23-17(12-29-22)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyKDXSEGYUILFWEZ-AWEZNQCLSA-N
XLogP5.05
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 3668963
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 7940721
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-acetamidobenzoate
CID 16520816
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
CID 16521251
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7228998
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
CID 2510397
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 4689295
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 7891821
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2,3-dimethoxybenzoate
CID 2503288
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-acetamidobenzoate
CID 8821041
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 7239279) is [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)oc2ccccc12.
What is the InChIKey of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is KDXSEGYUILFWEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-13-16-10-6-7-11-18(16)28-19(13)21(26)27-14(2)20(25)24-22-23-17(12-29-22)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7239279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).