methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate

C22H17N3O3S — CID 10135793

IUPACmethyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate
SMILESCOC(=O)C(NC(=O)c1cc(-c2nccs2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C22H17N3O3S/c1-28-22(27)19(14-7-3-2-4-8-14)25-20(26)16-13-18(21-23-11-12-29-21)24-17-10-6-5-9-15(16)17/h2-13,19H,1H3,(H,25,26)
InChIKeyCBALMYJAYBVGIF-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.00
Rot. Bonds5

About methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate

methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate (PubChem CID 10135793) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate
PubChem CID10135793
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Namemethyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate
SMILESCOC(=O)C(NC(=O)c1cc(-c2nccs2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C22H17N3O3S/c1-28-22(27)19(14-7-3-2-4-8-14)25-20(26)16-13-18(21-23-11-12-29-21)24-17-10-6-5-9-15(16)17/h2-13,19H,1H3,(H,25,26)
InChIKeyCBALMYJAYBVGIF-UHFFFAOYSA-N
XLogP4.00
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate (CID 10135793) is methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate is COC(=O)C(NC(=O)c1cc(-c2nccs2)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate?
The InChIKey is CBALMYJAYBVGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-28-22(27)19(14-7-3-2-4-8-14)25-20(26)16-13-18(21-23-11-12-29-21)24-17-10-6-5-9-15(16)17/h2-13,19H,1H3,(H,25,26).
What are the key properties of methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate?
methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate has a molecular weight of 403.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[[2-(1,3-thiazol-2-yl)quinoline-4-carbonyl]amino]acetate is sourced from PubChem (CID 10135793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).