ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate

C23H25N3O6S2 — CID 2336554

IUPACethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)n1
InChIInChI=1S/C23H25N3O6S2/c1-4-31-22(28)13-17-15-33-23(24-17)25-21(27)14-32-19-9-7-18(8-10-19)26(3)34(29,30)20-11-5-16(2)6-12-20/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,27)
InChIKeyKIVQFRNTCPRJDA-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.40
Rot. Bonds10

About ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2336554) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID2336554
Molecular FormulaC23H25N3O6S2
Molecular Weight503.60 g/mol
Exact Mass503.12
IUPAC Nameethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)n1
InChIInChI=1S/C23H25N3O6S2/c1-4-31-22(28)13-17-15-33-23(24-17)25-21(27)14-32-19-9-7-18(8-10-19)26(3)34(29,30)20-11-5-16(2)6-12-20/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,27)
InChIKeyKIVQFRNTCPRJDA-UHFFFAOYSA-N
XLogP3.40
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

N-{4-[4-(morpholin-4-ylsulfonyl)phenyl]-1,3-thiazol-2-yl}-2-phenoxyacetamide
CID 658973
2-(2-methoxyphenoxy)-N-{4-[4-(4-morpholinylsulfonyl)phenyl]-1,3-thiazol-2-yl}acetamide
CID 1236902
4-[[4-(2-Oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 1581900
2-(2-methoxyphenoxy)-N-{4-[4-(4-morpholinylsulfonyl)phenyl]-1,3-thiazol-2-yl}propanamide
CID 2948660
4-[(2-methoxyphenyl)-methylsulfamoyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2116584
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 2336509
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2348603
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(1,3-thiazol-2-yl)acetamide
CID 2408166
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2460030
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2679337
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 4517155
Ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 2359158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 2336554) is ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KIVQFRNTCPRJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-4-31-22(28)13-17-15-33-23(24-17)25-21(27)14-32-19-9-7-18(8-10-19)26(3)34(29,30)20-11-5-16(2)6-12-20/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,27).
What are the key properties of ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 503.60 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2336554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).