[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate

C21H21N2O3S2- — CID 174485516

IUPAC[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate
SMILESCC(=O)Nc1nc(CCc2ccccc2)c(Cc2ccc(CS(=O)[O-])cc2)s1
InChIInChI=1S/C21H22N2O3S2/c1-15(24)22-21-23-19(12-11-16-5-3-2-4-6-16)20(27-21)13-17-7-9-18(10-8-17)14-28(25)26/h2-10H,11-14H2,1H3,(H,25,26)(H,22,23,24)/p-1
InChIKeyFPOKMMIMAGNRLV-UHFFFAOYSA-M
MW413.54 g/mol
LogP3.86
Rot. Bonds8

About [4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate

[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate (PubChem CID 174485516) has the molecular formula C21H21N2O3S2- and a molecular weight of 413.54 g/mol. Its IUPAC name is [4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate
PubChem CID174485516
Molecular FormulaC21H21N2O3S2-
Molecular Weight413.54 g/mol
Exact Mass413.10
IUPAC Name[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate
SMILESCC(=O)Nc1nc(CCc2ccccc2)c(Cc2ccc(CS(=O)[O-])cc2)s1
InChIInChI=1S/C21H22N2O3S2/c1-15(24)22-21-23-19(12-11-16-5-3-2-4-6-16)20(27-21)13-17-7-9-18(10-8-17)14-28(25)26/h2-10H,11-14H2,1H3,(H,25,26)(H,22,23,24)/p-1
InChIKeyFPOKMMIMAGNRLV-UHFFFAOYSA-M
XLogP3.86
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 86616200
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)acetamide
CID 43836367
[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
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
[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 87760285
O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
CID 141229615
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 154455345
N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 175253709
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
N-[5-[(dimethylamino)methyl]-4-[2-[4-(methylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;methanimidamide
CID 142927507
N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 58720255

Frequently Asked Questions

What is the IUPAC name of [4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate?
The IUPAC name of [4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate (CID 174485516) is [4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate?
The canonical SMILES for [4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate is CC(=O)Nc1nc(CCc2ccccc2)c(Cc2ccc(CS(=O)[O-])cc2)s1.
What is the InChIKey of [4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate?
The InChIKey is FPOKMMIMAGNRLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O3S2/c1-15(24)22-21-23-19(12-11-16-5-3-2-4-6-16)20(27-21)13-17-7-9-18(10-8-17)14-28(25)26/h2-10H,11-14H2,1H3,(H,25,26)(H,22,23,24)/p-1.
What are the key properties of [4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate?
[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate has a molecular weight of 413.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate is sourced from PubChem (CID 174485516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).