(2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C22H21N3O4S — CID 42923617

IUPAC(2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)OCc2csc(Nc3ccccc3)n2)C1=O
InChIInChI=1S/C22H21N3O4S/c1-15-21(27)25(18-9-5-6-10-19(18)29-15)12-11-20(26)28-13-17-14-30-22(24-17)23-16-7-3-2-4-8-16/h2-10,14-15H,11-13H2,1H3,(H,23,24)
InChIKeyCBLMGRKHYYQJCX-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.13
Rot. Bonds7

About (2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

(2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 42923617) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID42923617
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name(2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)OCc2csc(Nc3ccccc3)n2)C1=O
InChIInChI=1S/C22H21N3O4S/c1-15-21(27)25(18-9-5-6-10-19(18)29-15)12-11-20(26)28-13-17-14-30-22(24-17)23-16-7-3-2-4-8-16/h2-10,14-15H,11-13H2,1H3,(H,23,24)
InChIKeyCBLMGRKHYYQJCX-UHFFFAOYSA-N
XLogP4.13
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648744
(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 94732870
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 5237839
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649350
2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide
CID 46355387
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42922808
4-(1,3-dioxoisoindol-2-yl)butyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42923619
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649269
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 35622961
(3-nitrophenyl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55463553

Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 42923617) is (2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC1Oc2ccccc2N(CCC(=O)OCc2csc(Nc3ccccc3)n2)C1=O.
What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is CBLMGRKHYYQJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-15-21(27)25(18-9-5-6-10-19(18)29-15)12-11-20(26)28-13-17-14-30-22(24-17)23-16-7-3-2-4-8-16/h2-10,14-15H,11-13H2,1H3,(H,23,24).
What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
(2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 423.49 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 42923617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).