2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid

C23H24N2O5S2 — CID 86616200

IUPAC2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
SMILESCC(=O)Nc1nc(CCc2ccc(CC(=O)O)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C23H24N2O5S2/c1-15(26)24-23-25-20(12-9-16-3-5-18(6-4-16)14-22(27)28)21(31-23)13-17-7-10-19(11-8-17)32(2,29)30/h3-8,10-11H,9,12-14H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyNOZOLHYYYZNLCW-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.51
Rot. Bonds9

About 2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid

2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid (PubChem CID 86616200) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
PubChem CID86616200
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
SMILESCC(=O)Nc1nc(CCc2ccc(CC(=O)O)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C23H24N2O5S2/c1-15(26)24-23-25-20(12-9-16-3-5-18(6-4-16)14-22(27)28)21(31-23)13-17-7-10-19(11-8-17)32(2,29)30/h3-8,10-11H,9,12-14H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyNOZOLHYYYZNLCW-UHFFFAOYSA-N
XLogP3.51
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 154455345
O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
CID 141229615
[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate
CID 174485516
N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 175253709
N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
CID 11706391
tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid
CID 87741386
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate
CID 91157713
[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 87760285
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607
N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87984770

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid (CID 86616200) is 2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid is CC(=O)Nc1nc(CCc2ccc(CC(=O)O)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of 2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid?
The InChIKey is NOZOLHYYYZNLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-15(26)24-23-25-20(12-9-16-3-5-18(6-4-16)14-22(27)28)21(31-23)13-17-7-10-19(11-8-17)32(2,29)30/h3-8,10-11H,9,12-14H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid?
2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid has a molecular weight of 472.59 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 86616200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).