3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

C21H15N2O4S- — CID 6975260

IUPAC3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESO=C([O-])c1cccc(CN2C(=O)S[C@H](Nc3cccc4ccccc34)C2=O)c1
InChIInChI=1S/C21H16N2O4S/c24-19-18(22-17-10-4-7-14-6-1-2-9-16(14)17)28-21(27)23(19)12-13-5-3-8-15(11-13)20(25)26/h1-11,18,22H,12H2,(H,25,26)/p-1/t18-/m0/s1
InChIKeyLYXBWZYFSOUZHF-SFHVURJKSA-M
MW391.43 g/mol
LogP2.84
Rot. Bonds5

About 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 6975260) has the molecular formula C21H15N2O4S- and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Name3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID6975260
Molecular FormulaC21H15N2O4S-
Molecular Weight391.43 g/mol
Exact Mass391.08
IUPAC Name3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESO=C([O-])c1cccc(CN2C(=O)S[C@H](Nc3cccc4ccccc34)C2=O)c1
InChIInChI=1S/C21H16N2O4S/c24-19-18(22-17-10-4-7-14-6-1-2-9-16(14)17)28-21(27)23(19)12-13-5-3-8-15(11-13)20(25)26/h1-11,18,22H,12H2,(H,25,26)/p-1/t18-/m0/s1
InChIKeyLYXBWZYFSOUZHF-SFHVURJKSA-M
XLogP2.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate with MolForge

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Related Compounds

Methyl 3-({5-[(4-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoate
CID 3407956
Methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
3-{[5-(2,4-Dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl}benzoic acid
CID 3615552
3-[[5-(4-Methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 660399
3-[(5-Anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 660972
3-[5-(Naphthalen-1-ylamino)-2,4-dioxo-thiazolidin-3-ylmethyl]-benzoic acid
CID 3155761
3-[5-(Carbamoylmethyl-p-tolyl-amino)-2,4-dioxo-thiazolidin-3-ylmethyl]-benzoic acid
CID 3333952
3-({5-[(2-Amino-2-oxoethyl)(3-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoic acid
CID 3724450
methyl 4-{[(2-oxobenzo[cd]indol-1(2H)-yl)acetyl]amino}benzoate
CID 1084092
Methyl 3-({5-[(2-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoate
CID 4343043
2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid
CID 171354464
Ethyl 4-{[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino}benzoate
CID 5093271

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 6975260) is 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is O=C([O-])c1cccc(CN2C(=O)S[C@H](Nc3cccc4ccccc34)C2=O)c1.
What is the InChIKey of 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is LYXBWZYFSOUZHF-SFHVURJKSA-M. The full InChI is InChI=1S/C21H16N2O4S/c24-19-18(22-17-10-4-7-14-6-1-2-9-16(14)17)28-21(27)23(19)12-13-5-3-8-15(11-13)20(25)26/h1-11,18,22H,12H2,(H,25,26)/p-1/t18-/m0/s1.
What are the key properties of 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 391.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 6975260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).