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

C19H20N2O6S — CID 166181534

IUPAC4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)ccc1C(=O)O
InChIInChI=1S/C19H20N2O6S/c1-27-17-10-13(6-7-16(17)19(23)24)12-20-18(22)14-4-2-5-15(11-14)21-8-3-9-28(21,25)26/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,20,22)(H,23,24)
InChIKeyWFINUKYWTJPNPP-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.86
Rot. Bonds6

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

4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 166181534) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID166181534
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)ccc1C(=O)O
InChIInChI=1S/C19H20N2O6S/c1-27-17-10-13(6-7-16(17)19(23)24)12-20-18(22)14-4-2-5-15(11-14)21-8-3-9-28(21,25)26/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,20,22)(H,23,24)
InChIKeyWFINUKYWTJPNPP-UHFFFAOYSA-N
XLogP1.86
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]benzamide
CID 41287996
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 9404185
3-(1,1-dioxothiazinan-2-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 7685970
3-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-N-phenylbenzamide
CID 46475375
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxybenzoic acid
CID 71252082
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]benzamide
CID 55744256
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-(furan-2-ylmethyl)benzamide
CID 55876377
3-(1,1-dioxothiazinan-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 7659003
3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 7686029
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 55523206
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 25493244

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid (CID 166181534) is 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid is COc1cc(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is WFINUKYWTJPNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-27-17-10-13(6-7-16(17)19(23)24)12-20-18(22)14-4-2-5-15(11-14)21-8-3-9-28(21,25)26/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid?
4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 404.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 166181534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).