(5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione

C12H13ClN2O2S — CID 42416059

IUPAC(5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1N[C@@H]1SC(=O)N(CCCl)C1=O
InChIInChI=1S/C12H13ClN2O2S/c1-8-4-2-3-5-9(8)14-10-11(16)15(7-6-13)12(17)18-10/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
InChIKeyQRAXBBPNIDGBPL-SNVBAGLBSA-N
MW284.77 g/mol
LogP2.67
Rot. Bonds4

About (5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione

(5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione (PubChem CID 42416059) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is (5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
PubChem CID42416059
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name(5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1N[C@@H]1SC(=O)N(CCCl)C1=O
InChIInChI=1S/C12H13ClN2O2S/c1-8-4-2-3-5-9(8)14-10-11(16)15(7-6-13)12(17)18-10/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
InChIKeyQRAXBBPNIDGBPL-SNVBAGLBSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 42416046
4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162204
(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
5-(2-methylanilino)-3-naphthalen-1-yl-1,3-thiazolidine-2,4-dione
CID 3446219
(5S)-3-(4-bromophenyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
CID 1202327
3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 51566677
(5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione
CID 42416048
3-ethyl-5-(2-methoxyanilino)-1,3-thiazolidine-2,4-dione
CID 16643932
5-anilino-3-(2-anilinoethyl)-1,3-thiazolidine-2,4-dione
CID 16643928
3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione
CID 4728946
2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 7162240

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione (CID 42416059) is (5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione is Cc1ccccc1N[C@@H]1SC(=O)N(CCCl)C1=O.
What is the InChIKey of (5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione?
The InChIKey is QRAXBBPNIDGBPL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-8-4-2-3-5-9(8)14-10-11(16)15(7-6-13)12(17)18-10/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1.
What are the key properties of (5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione?
(5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione has a molecular weight of 284.77 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 42416059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).