[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C21H19N3O5S — CID 41067208

IUPAC[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCOc1ccc(Nc2nc(COC(=O)C[C@H]3Oc4ccccc4NC3=O)cs2)cc1
InChIInChI=1S/C21H19N3O5S/c1-27-15-8-6-13(7-9-15)22-21-23-14(12-30-21)11-28-19(25)10-18-20(26)24-16-4-2-3-5-17(16)29-18/h2-9,12,18H,10-11H2,1H3,(H,22,23)(H,24,26)/t18-/m1/s1
InChIKeyVTWUTHZXDQKRQD-GOSISDBHSA-N
MW425.47 g/mol
LogP3.73
Rot. Bonds7

About [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 41067208) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID41067208
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCOc1ccc(Nc2nc(COC(=O)C[C@H]3Oc4ccccc4NC3=O)cs2)cc1
InChIInChI=1S/C21H19N3O5S/c1-27-15-8-6-13(7-9-15)22-21-23-14(12-30-21)11-28-19(25)10-18-20(26)24-16-4-2-3-5-17(16)29-18/h2-9,12,18H,10-11H2,1H3,(H,22,23)(H,24,26)/t18-/m1/s1
InChIKeyVTWUTHZXDQKRQD-GOSISDBHSA-N
XLogP3.73
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 41067208) is [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is COc1ccc(Nc2nc(COC(=O)C[C@H]3Oc4ccccc4NC3=O)cs2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is VTWUTHZXDQKRQD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-27-15-8-6-13(7-9-15)22-21-23-14(12-30-21)11-28-19(25)10-18-20(26)24-16-4-2-3-5-17(16)29-18/h2-9,12,18H,10-11H2,1H3,(H,22,23)(H,24,26)/t18-/m1/s1.
What are the key properties of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 425.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 41067208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).