4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid

C18H20N2O4S — CID 122032900

IUPAC4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccc(N3CCCS3(=O)=O)c2)cc1
InChIInChI=1S/C18H20N2O4S/c21-18(22)16-7-5-14(6-8-16)12-19-13-15-3-1-4-17(11-15)20-9-2-10-25(20,23)24/h1,3-8,11,19H,2,9-10,12-13H2,(H,21,22)
InChIKeyXTADAPPUZCQEPO-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.21
Rot. Bonds6

About 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid

4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122032900) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid
PubChem CID122032900
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccc(N3CCCS3(=O)=O)c2)cc1
InChIInChI=1S/C18H20N2O4S/c21-18(22)16-7-5-14(6-8-16)12-19-13-15-3-1-4-17(11-15)20-9-2-10-25(20,23)24/h1,3-8,11,19H,2,9-10,12-13H2,(H,21,22)
InChIKeyXTADAPPUZCQEPO-UHFFFAOYSA-N
XLogP2.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid
CID 122030295
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
CID 139019354
N-[2-(benzylamino)-2-oxoethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55676305
3-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-N-phenylbenzamide
CID 46475375
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine
CID 126779035
1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010098
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 17497673
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methylpyrimidin-2-amine
CID 133471842
3-(1,1-dioxothiazinan-2-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 7685970
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[3-(phenylmethoxymethyl)phenyl]methyl]benzamide
CID 55693811
4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid
CID 166181534
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide
CID 126778746

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid (CID 122032900) is 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2cccc(N3CCCS3(=O)=O)c2)cc1.
What is the InChIKey of 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is XTADAPPUZCQEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-18(22)16-7-5-14(6-8-16)12-19-13-15-3-1-4-17(11-15)20-9-2-10-25(20,23)24/h1,3-8,11,19H,2,9-10,12-13H2,(H,21,22).
What are the key properties of 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid?
4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 360.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122032900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).