5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione

C21H17FN2O7S2 — CID 10300174

IUPAC5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(S(=O)(=O)C2(CCCC#Cc3cc(F)cc([N+](=O)[O-])c3)SC(=O)NC2=O)cc1
InChIInChI=1S/C21H17FN2O7S2/c1-31-17-6-8-18(9-7-17)33(29,30)21(19(25)23-20(26)32-21)10-4-2-3-5-14-11-15(22)13-16(12-14)24(27)28/h6-9,11-13H,2,4,10H2,1H3,(H,23,25,26)
InChIKeyRKUWMBJNEYFNIR-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.42
Rot. Bonds7

About 5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione

5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione (PubChem CID 10300174) has the molecular formula C21H17FN2O7S2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione
PubChem CID10300174
Molecular FormulaC21H17FN2O7S2
Molecular Weight492.51 g/mol
Exact Mass492.05
IUPAC Name5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(S(=O)(=O)C2(CCCC#Cc3cc(F)cc([N+](=O)[O-])c3)SC(=O)NC2=O)cc1
InChIInChI=1S/C21H17FN2O7S2/c1-31-17-6-8-18(9-7-17)33(29,30)21(19(25)23-20(26)32-21)10-4-2-3-5-14-11-15(22)13-16(12-14)24(27)28/h6-9,11-13H,2,4,10H2,1H3,(H,23,25,26)
InChIKeyRKUWMBJNEYFNIR-UHFFFAOYSA-N
XLogP3.42
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene
CID 170466504
1-(4-chlorobut-1-ynyl)-3-methoxy-5-nitrobenzene
CID 170468394
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
3-(3-fluoro-5-nitrophenyl)prop-2-ynenitrile
CID 116791045
N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide
CID 90552761
1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane
CID 159080860
N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline
CID 80752662
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
CID 90548962
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione (CID 10300174) is 5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione is COc1ccc(S(=O)(=O)C2(CCCC#Cc3cc(F)cc([N+](=O)[O-])c3)SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione?
The InChIKey is RKUWMBJNEYFNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O7S2/c1-31-17-6-8-18(9-7-17)33(29,30)21(19(25)23-20(26)32-21)10-4-2-3-5-14-11-15(22)13-16(12-14)24(27)28/h6-9,11-13H,2,4,10H2,1H3,(H,23,25,26).
What are the key properties of 5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione?
5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione has a molecular weight of 492.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10300174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).