(5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione

C16H13BrN2O2S — CID 1202327

IUPAC(5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1N[C@H]1SC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C16H13BrN2O2S/c1-10-4-2-3-5-13(10)18-14-15(20)19(16(21)22-14)12-8-6-11(17)7-9-12/h2-9,14,18H,1H3/t14-/m0/s1
InChIKeyMNLYDXXSJBYIDJ-AWEZNQCLSA-N
MW377.26 g/mol
LogP4.40
Rot. Bonds3

About (5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione

(5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione (PubChem CID 1202327) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is (5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
PubChem CID1202327
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name(5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1N[C@H]1SC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C16H13BrN2O2S/c1-10-4-2-3-5-13(10)18-14-15(20)19(16(21)22-14)12-8-6-11(17)7-9-12/h2-9,14,18H,1H3/t14-/m0/s1
InChIKeyMNLYDXXSJBYIDJ-AWEZNQCLSA-N
XLogP4.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.40
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

(5R)-5-(2-methylanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 7345725
3-(3,4-dimethylphenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
CID 3446060
3-(4-bromophenyl)-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione
CID 3120494
5-(2-bromoanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3123235
(5R)-5-(2-bromoanilino)-3-(4-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 42426611
5-(2-methylanilino)-3-naphthalen-1-yl-1,3-thiazolidine-2,4-dione
CID 3446219
3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione
CID 3413736
(5S)-5-(2-fluoroanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 7161149
5-anilino-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 3107998
5-(2,4-dimethylanilino)-3-(4-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 16643915
5-(3,4-dimethylanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 4314557
(5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
CID 42416059

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione (CID 1202327) is (5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione is Cc1ccccc1N[C@H]1SC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione?
The InChIKey is MNLYDXXSJBYIDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c1-10-4-2-3-5-13(10)18-14-15(20)19(16(21)22-14)12-8-6-11(17)7-9-12/h2-9,14,18H,1H3/t14-/m0/s1.
What are the key properties of (5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione?
(5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione has a molecular weight of 377.26 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1202327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).