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Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate

C27H25N3O6S2 — CID 142720300

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIInChI=1S/C27H25N3O6S2/c1-4-35-24(31)15-20-16-37-27(29-20)30-26(32)19-12-18(25-17(2)6-5-11-28-25)13-22(14-19)36-21-7-9-23(10-8-21)38(3,33)34/h5-14,16H,4,15H2,1-3H3,(H,29,30,32)
InChIKeyNUDDMLPASPCTTG-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.07
Rot. Bonds9

About Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate

Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 142720300) has the molecular formula C27H25N3O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound NameEthyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID142720300
Molecular FormulaC27H25N3O6S2
Molecular Weight551.65 g/mol
Exact Mass551.12
IUPAC Nameethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIInChI=1S/C27H25N3O6S2/c1-4-35-24(31)15-20-16-37-27(29-20)30-26(32)19-12-18(25-17(2)6-5-11-28-25)13-22(14-19)36-21-7-9-23(10-8-21)38(3,33)34/h5-14,16H,4,15H2,1-3H3,(H,29,30,32)
InChIKeyNUDDMLPASPCTTG-UHFFFAOYSA-N
XLogP5.07
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate (CID 142720300) is ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1.
What is the InChIKey of Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is NUDDMLPASPCTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S2/c1-4-35-24(31)15-20-16-37-27(29-20)30-26(32)19-12-18(25-17(2)6-5-11-28-25)13-22(14-19)36-21-7-9-23(10-8-21)38(3,33)34/h5-14,16H,4,15H2,1-3H3,(H,29,30,32).
What are the key properties of Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 551.65 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 142720300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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