(5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione

C12H13BrN2O3S — CID 42416035

IUPAC(5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(N[C@@H]2SC(=O)N(CCBr)C2=O)cc1
InChIInChI=1S/C12H13BrN2O3S/c1-18-9-4-2-8(3-5-9)14-10-11(16)15(7-6-13)12(17)19-10/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
InChIKeyVCQJVPWQWDZIGS-SNVBAGLBSA-N
MW345.22 g/mol
LogP2.52
Rot. Bonds5

About (5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione

(5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione (PubChem CID 42416035) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is (5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione
PubChem CID42416035
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name(5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(N[C@@H]2SC(=O)N(CCBr)C2=O)cc1
InChIInChI=1S/C12H13BrN2O3S/c1-18-9-4-2-8(3-5-9)14-10-11(16)15(7-6-13)12(17)19-10/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
InChIKeyVCQJVPWQWDZIGS-SNVBAGLBSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione
CID 51566651
methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6484317
5-anilino-3-(2-anilinoethyl)-1,3-thiazolidine-2,4-dione
CID 16643928
5-(4-methylanilino)-3-[2-(3-methylanilino)ethyl]-1,3-thiazolidine-2,4-dione
CID 16643925
(5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 41024005
ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7162198
(5R)-3-butyl-5-(3-methylanilino)-1,3-thiazolidine-2,4-dione
CID 7195463
5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione
CID 2863954
2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049929
2-[(5R)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049927
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 42504065

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione (CID 42416035) is (5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione is COc1ccc(N[C@@H]2SC(=O)N(CCBr)C2=O)cc1.
What is the InChIKey of (5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione?
The InChIKey is VCQJVPWQWDZIGS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-18-9-4-2-8(3-5-9)14-10-11(16)15(7-6-13)12(17)19-10/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1.
What are the key properties of (5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione?
(5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione has a molecular weight of 345.22 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 42416035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).