(5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione

C19H14BrN3O4S — CID 41024005

IUPAC(5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@H](Nc2ccc(Br)cc2)C(=O)N1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14BrN3O4S/c20-11-5-7-12(8-6-11)21-15-18(26)23(19(27)28-15)10-9-22-16(24)13-3-1-2-4-14(13)17(22)25/h1-8,15,21H,9-10H2/t15-/m0/s1
InChIKeyMNNCBKOCJXURKG-HNNXBMFYSA-N
MW460.31 g/mol
LogP3.18
Rot. Bonds5

About (5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 41024005) has the molecular formula C19H14BrN3O4S and a molecular weight of 460.31 g/mol. Its IUPAC name is (5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID41024005
Molecular FormulaC19H14BrN3O4S
Molecular Weight460.31 g/mol
Exact Mass458.99
IUPAC Name(5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@H](Nc2ccc(Br)cc2)C(=O)N1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14BrN3O4S/c20-11-5-7-12(8-6-11)21-15-18(26)23(19(27)28-15)10-9-22-16(24)13-3-1-2-4-14(13)17(22)25/h1-8,15,21H,9-10H2/t15-/m0/s1
InChIKeyMNNCBKOCJXURKG-HNNXBMFYSA-N
XLogP3.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4728939
(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 7341549
5-anilino-3-(2-anilinoethyl)-1,3-thiazolidine-2,4-dione
CID 16643928
ethyl 4-[[(5R)-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 51566662
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
(5R)-3-butyl-5-(3-methylanilino)-1,3-thiazolidine-2,4-dione
CID 7195463
2-[(5R)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049927
1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875097
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea
CID 19259003

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 41024005) is (5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C1S[C@H](Nc2ccc(Br)cc2)C(=O)N1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MNNCBKOCJXURKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14BrN3O4S/c20-11-5-7-12(8-6-11)21-15-18(26)23(19(27)28-15)10-9-22-16(24)13-3-1-2-4-14(13)17(22)25/h1-8,15,21H,9-10H2/t15-/m0/s1.
What are the key properties of (5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 460.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 41024005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).