2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid

C26H24ClN3O6S2 — CID 87813909

IUPAC2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid
SMILESCc1oc(-c2cccs2)nc1CCOc1cccc(CN(C(C(=O)O)=S(=O)=O)N(C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H24ClN3O6S2/c1-17-22(28-24(36-17)23-7-4-14-37-23)12-13-35-21-6-3-5-18(15-21)16-30(25(26(31)32)38(33)34)29(2)20-10-8-19(27)9-11-20/h3-11,14-15H,12-13,16H2,1-2H3,(H,31,32)
InChIKeySYMZYMGYTQTLFD-UHFFFAOYSA-N
MW574.08 g/mol
LogP4.93
Rot. Bonds9

About 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid

2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid (PubChem CID 87813909) has the molecular formula C26H24ClN3O6S2 and a molecular weight of 574.08 g/mol. Its IUPAC name is 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid.

Molecular Properties

Compound Name2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid
PubChem CID87813909
Molecular FormulaC26H24ClN3O6S2
Molecular Weight574.08 g/mol
Exact Mass573.08
IUPAC Name2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid
SMILESCc1oc(-c2cccs2)nc1CCOc1cccc(CN(C(C(=O)O)=S(=O)=O)N(C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H24ClN3O6S2/c1-17-22(28-24(36-17)23-7-4-14-37-23)12-13-35-21-6-3-5-18(15-21)16-30(25(26(31)32)38(33)34)29(2)20-10-8-19(27)9-11-20/h3-11,14-15H,12-13,16H2,1-2H3,(H,31,32)
InChIKeySYMZYMGYTQTLFD-UHFFFAOYSA-N
XLogP4.93
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.08
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate
CID 87798228
ethyl 2-[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate
CID 69361063
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11599579
2-[3-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]acetic acid
CID 22169844
2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid
CID 22169888
N-[(3-chlorophenyl)methyl]-N-methyl-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 24665990
N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-thiophen-2-ylthiophene-2-carboxamide
CID 71083133
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272
2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 59003719
(2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 146675094
2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid
CID 20604902
2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 22339961

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid?
The IUPAC name of 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid (CID 87813909) is 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid.
What is the SMILES notation for 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid?
The canonical SMILES for 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid is Cc1oc(-c2cccs2)nc1CCOc1cccc(CN(C(C(=O)O)=S(=O)=O)N(C)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid?
The InChIKey is SYMZYMGYTQTLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O6S2/c1-17-22(28-24(36-17)23-7-4-14-37-23)12-13-35-21-6-3-5-18(15-21)16-30(25(26(31)32)38(33)34)29(2)20-10-8-19(27)9-11-20/h3-11,14-15H,12-13,16H2,1-2H3,(H,31,32).
What are the key properties of 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid?
2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid has a molecular weight of 574.08 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid is sourced from PubChem (CID 87813909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).