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

C18H15N2O4S- — CID 7162204

IUPAC4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCc1ccccc1N[C@H]1SC(=O)N(Cc2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C18H16N2O4S/c1-11-4-2-3-5-14(11)19-15-16(21)20(18(24)25-15)10-12-6-8-13(9-7-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)/p-1/t15-/m0/s1
InChIKeyGNONUVSHHLFZAU-HNNXBMFYSA-M
MW355.40 g/mol
LogP1.99
Rot. Bonds5

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

4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 7162204) has the molecular formula C18H15N2O4S- and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID7162204
Molecular FormulaC18H15N2O4S-
Molecular Weight355.40 g/mol
Exact Mass355.08
IUPAC Name4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCc1ccccc1N[C@H]1SC(=O)N(Cc2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C18H16N2O4S/c1-11-4-2-3-5-14(11)19-15-16(21)20(18(24)25-15)10-12-6-8-13(9-7-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)/p-1/t15-/m0/s1
InChIKeyGNONUVSHHLFZAU-HNNXBMFYSA-M
XLogP1.99
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.99
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

4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162222
(5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
CID 42416059
4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 7162252
methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 4736005
3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione
CID 4728946
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 7162240
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 7345760
2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 4891450
ethyl 4-[[(5R)-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 51566662
methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6484317

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of 4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 7162204) is 4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for 4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for 4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is Cc1ccccc1N[C@H]1SC(=O)N(Cc2ccc(C(=O)[O-])cc2)C1=O.
What is the InChIKey of 4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is GNONUVSHHLFZAU-HNNXBMFYSA-M. The full InChI is InChI=1S/C18H16N2O4S/c1-11-4-2-3-5-14(11)19-15-16(21)20(18(24)25-15)10-12-6-8-13(9-7-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)/p-1/t15-/m0/s1.
What are the key properties of 4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 355.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 7162204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).