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

C17H14N2O4S — CID 2001632

IUPACmethyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1N[C@H]1SC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H14N2O4S/c1-23-16(21)12-9-5-6-10-13(12)18-14-15(20)19(17(22)24-14)11-7-3-2-4-8-11/h2-10,14,18H,1H3/t14-/m0/s1
InChIKeyNDVUPLGGSJRJMT-AWEZNQCLSA-N
MW342.38 g/mol
LogP3.11
Rot. Bonds4

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

methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate (PubChem CID 2001632) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate
PubChem CID2001632
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Namemethyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1N[C@H]1SC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H14N2O4S/c1-23-16(21)12-9-5-6-10-13(12)18-14-15(20)19(17(22)24-14)11-7-3-2-4-8-11/h2-10,14,18H,1H3/t14-/m0/s1
InChIKeyNDVUPLGGSJRJMT-AWEZNQCLSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 4736005
(5R)-5-(2-methylanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 7345725
5-(2-bromoanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3123235
ethyl 4-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]benzoate
CID 2850048
2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 4891450
5-(2-methoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3655928
3-(3,4-dimethylphenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
CID 3446060
methyl 2-(cyclopropylamino)benzoate
CID 83697867
(5R)-5-(2-bromoanilino)-3-(4-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 42426611
(5R)-5-(2-fluoroanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2013805
3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione
CID 3413736
3-(4-bromophenyl)-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione
CID 3120494

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate (CID 2001632) is methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate is COC(=O)c1ccccc1N[C@H]1SC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate?
The InChIKey is NDVUPLGGSJRJMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-23-16(21)12-9-5-6-10-13(12)18-14-15(20)19(17(22)24-14)11-7-3-2-4-8-11/h2-10,14,18H,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate?
methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate has a molecular weight of 342.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate is sourced from PubChem (CID 2001632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).