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

C19H15N2O6S- — CID 7162222

IUPAC4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(N[C@H]2SC(=O)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C19H16N2O6S/c1-27-18(25)13-6-8-14(9-7-13)20-15-16(22)21(19(26)28-15)10-11-2-4-12(5-3-11)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)/p-1/t15-/m0/s1
InChIKeyMZEAFMIIERKYMQ-HNNXBMFYSA-M
MW399.40 g/mol
LogP1.47
Rot. Bonds6

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

4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 7162222) has the molecular formula C19H15N2O6S- and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID7162222
Molecular FormulaC19H15N2O6S-
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC Name4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(N[C@H]2SC(=O)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C19H16N2O6S/c1-27-18(25)13-6-8-14(9-7-13)20-15-16(22)21(19(26)28-15)10-11-2-4-12(5-3-11)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)/p-1/t15-/m0/s1
InChIKeyMZEAFMIIERKYMQ-HNNXBMFYSA-M
XLogP1.47
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6484317
4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 7345760
ethyl 4-[[(5R)-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 51566662
4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162204
methyl 3-[[5-(4-methylanilino)-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
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 4736005
(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 7341549
5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4728939
2-[(5R)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049927

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of 4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 7162222) is 4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for 4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for 4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(N[C@H]2SC(=O)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is MZEAFMIIERKYMQ-HNNXBMFYSA-M. The full InChI is InChI=1S/C19H16N2O6S/c1-27-18(25)13-6-8-14(9-7-13)20-15-16(22)21(19(26)28-15)10-11-2-4-12(5-3-11)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)/p-1/t15-/m0/s1.
What are the key properties of 4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 399.40 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 7162222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).