(5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H18N4O7S2 — CID 177371156

IUPAC(5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIInChI=1S/C17H18N4O7S2/c1-30(27,28)19-8-6-18(7-9-19)11-15(22)20-16(23)14(29-17(20)24)10-12-2-4-13(5-3-12)21(25)26/h2-5,10H,6-9,11H2,1H3/b14-10-
InChIKeyQKEOQAIKUKILIZ-UVTDQMKNSA-N
MW454.49 g/mol
LogP0.73
Rot. Bonds5

About (5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 177371156) has the molecular formula C17H18N4O7S2 and a molecular weight of 454.49 g/mol. Its IUPAC name is (5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID177371156
Molecular FormulaC17H18N4O7S2
Molecular Weight454.49 g/mol
Exact Mass454.06
IUPAC Name(5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIInChI=1S/C17H18N4O7S2/c1-30(27,28)19-8-6-18(7-9-19)11-15(22)20-16(23)14(29-17(20)24)10-12-2-4-13(5-3-12)21(25)26/h2-5,10H,6-9,11H2,1H3/b14-10-
InChIKeyQKEOQAIKUKILIZ-UVTDQMKNSA-N
XLogP0.73
TPSA138.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 177371156) is (5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)CC1.
What is the InChIKey of (5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QKEOQAIKUKILIZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H18N4O7S2/c1-30(27,28)19-8-6-18(7-9-19)11-15(22)20-16(23)14(29-17(20)24)10-12-2-4-13(5-3-12)21(25)26/h2-5,10H,6-9,11H2,1H3/b14-10-.
What are the key properties of (5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.49 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(4-methylsulfonylpiperazin-1-yl)acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177371156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).