(5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione

C11H10ClN3O4S — CID 42416048

IUPAC(5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@H](Nc2cccc([N+](=O)[O-])c2)C(=O)N1CCCl
InChIInChI=1S/C11H10ClN3O4S/c12-4-5-14-10(16)9(20-11(14)17)13-7-2-1-3-8(6-7)15(18)19/h1-3,6,9,13H,4-5H2/t9-/m0/s1
InChIKeyDUWYTLKPTYWVPV-VIFPVBQESA-N
MW315.74 g/mol
LogP2.27
Rot. Bonds5

About (5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione

(5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione (PubChem CID 42416048) has the molecular formula C11H10ClN3O4S and a molecular weight of 315.74 g/mol. Its IUPAC name is (5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione
PubChem CID42416048
Molecular FormulaC11H10ClN3O4S
Molecular Weight315.74 g/mol
Exact Mass315.01
IUPAC Name(5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@H](Nc2cccc([N+](=O)[O-])c2)C(=O)N1CCCl
InChIInChI=1S/C11H10ClN3O4S/c12-4-5-14-10(16)9(20-11(14)17)13-7-2-1-3-8(6-7)15(18)19/h1-3,6,9,13H,4-5H2/t9-/m0/s1
InChIKeyDUWYTLKPTYWVPV-VIFPVBQESA-N
XLogP2.27
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3730963
(5R)-3-butyl-5-(3-methylanilino)-1,3-thiazolidine-2,4-dione
CID 7195463
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
N-(2-chloroethyl)-N'-(3-nitrophenyl)oxamide
CID 108513255
CID 58015538
CID 58015538
3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 4825803
3-nitro-N-(2-piperidin-1-ylethyl)aniline
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N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
CID 22107718
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
CID 114516123
2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 124764241

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione (CID 42416048) is (5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione is O=C1S[C@H](Nc2cccc([N+](=O)[O-])c2)C(=O)N1CCCl.
What is the InChIKey of (5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione?
The InChIKey is DUWYTLKPTYWVPV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10ClN3O4S/c12-4-5-14-10(16)9(20-11(14)17)13-7-2-1-3-8(6-7)15(18)19/h1-3,6,9,13H,4-5H2/t9-/m0/s1.
What are the key properties of (5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione?
(5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione has a molecular weight of 315.74 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 42416048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).