(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione

C16H13BrN2O2S — CID 7341549

IUPAC(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@H](Nc2ccccc2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2S/c17-12-8-6-11(7-9-12)10-19-15(20)14(22-16(19)21)18-13-4-2-1-3-5-13/h1-9,14,18H,10H2/t14-/m0/s1
InChIKeyWSUMQLWJIYKJQR-AWEZNQCLSA-N
MW377.26 g/mol
LogP4.08
Rot. Bonds4

About (5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 7341549) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is (5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID7341549
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@H](Nc2ccccc2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2S/c17-12-8-6-11(7-9-12)10-19-15(20)14(22-16(19)21)18-13-4-2-1-3-5-13/h1-9,14,18H,10H2/t14-/m0/s1
InChIKeyWSUMQLWJIYKJQR-AWEZNQCLSA-N
XLogP4.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione
CID 4728946
ethyl 4-[[(5R)-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 51566662
3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione
CID 4735989
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
(5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 41024005
3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione
CID 4735985
5-anilino-3-(2-anilinoethyl)-1,3-thiazolidine-2,4-dione
CID 16643928
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3730963
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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 7341549) is (5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S[C@H](Nc2ccccc2)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of (5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is WSUMQLWJIYKJQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c17-12-8-6-11(7-9-12)10-19-15(20)14(22-16(19)21)18-13-4-2-1-3-5-13/h1-9,14,18H,10H2/t14-/m0/s1.
What are the key properties of (5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 377.26 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 7341549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).