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

C19H20N2O5S — CID 119353404

IUPAC4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid
SMILESCc1cc(C(=O)NCc2ccc(C(=O)O)cc2)ccc1N1CCCS1(=O)=O
InChIInChI=1S/C19H20N2O5S/c1-13-11-16(7-8-17(13)21-9-2-10-27(21,25)26)18(22)20-12-14-3-5-15(6-4-14)19(23)24/h3-8,11H,2,9-10,12H2,1H3,(H,20,22)(H,23,24)
InChIKeyIWYQYFZURNCGQL-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.16
Rot. Bonds5

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

4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid (PubChem CID 119353404) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid
PubChem CID119353404
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid
SMILESCc1cc(C(=O)NCc2ccc(C(=O)O)cc2)ccc1N1CCCS1(=O)=O
InChIInChI=1S/C19H20N2O5S/c1-13-11-16(7-8-17(13)21-9-2-10-27(21,25)26)18(22)20-12-14-3-5-15(6-4-14)19(23)24/h3-8,11H,2,9-10,12H2,1H3,(H,20,22)(H,23,24)
InChIKeyIWYQYFZURNCGQL-UHFFFAOYSA-N
XLogP2.16
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-(1,1-dioxothiazinan-2-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 7686230
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
3-(1,1-dioxothiazinan-2-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 7685970
N-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 20937866
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 7685921
4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide
CID 7499091
N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride
CID 122147816
N-[4-(dimethylamino)phenyl]-4-(1,1-dioxothiazinan-2-yl)-3-methylbenzamide
CID 7658997
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 9404185
N-(2,5-dichlorophenyl)-4-(1,1-dioxothiazinan-2-yl)-3-methylbenzamide
CID 7499082
3-(1,1-dioxothiazinan-2-yl)-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 7686318
4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid
CID 122032900

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid (CID 119353404) is 4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid is Cc1cc(C(=O)NCc2ccc(C(=O)O)cc2)ccc1N1CCCS1(=O)=O.
What is the InChIKey of 4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid?
The InChIKey is IWYQYFZURNCGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13-11-16(7-8-17(13)21-9-2-10-27(21,25)26)18(22)20-12-14-3-5-15(6-4-14)19(23)24/h3-8,11H,2,9-10,12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid?
4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid has a molecular weight of 388.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119353404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).