5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione

C12H11ClN2O5S — CID 2768367

IUPAC5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)SC(C(O)c2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H11ClN2O5S/c1-2-14-11(17)10(21-12(14)18)9(16)6-3-4-7(13)8(5-6)15(19)20/h3-5,9-10,16H,2H2,1H3
InChIKeyKWTOLMPVXVECLY-UHFFFAOYSA-N
MW330.75 g/mol
LogP2.37
Rot. Bonds4

About 5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione

5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 2768367) has the molecular formula C12H11ClN2O5S and a molecular weight of 330.75 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID2768367
Molecular FormulaC12H11ClN2O5S
Molecular Weight330.75 g/mol
Exact Mass330.01
IUPAC Name5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)SC(C(O)c2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H11ClN2O5S/c1-2-14-11(17)10(21-12(14)18)9(16)6-3-4-7(13)8(5-6)15(19)20/h3-5,9-10,16H,2H2,1H3
InChIKeyKWTOLMPVXVECLY-UHFFFAOYSA-N
XLogP2.37
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 2768367) is 5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)SC(C(O)c2ccc(Cl)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is KWTOLMPVXVECLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5S/c1-2-14-11(17)10(21-12(14)18)9(16)6-3-4-7(13)8(5-6)15(19)20/h3-5,9-10,16H,2H2,1H3.
What are the key properties of 5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 330.75 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)-hydroxymethyl]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2768367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).