(4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide

C28H46BrFN2OS — CID 11410355

IUPAC(4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(F)c(Br)c2)N1
InChIInChI=1S/C28H46BrFN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-27(33)26-22-34-28(32-26)23-18-19-25(30)24(29)21-23/h18-19,21,26,28,32H,2-17,20,22H2,1H3,(H,31,33)/t26-,28?/m0/s1
InChIKeyDFFAFLRZQUCJPN-QODXOHEASA-N
MW557.66 g/mol
LogP8.67
Rot. Bonds19

About (4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide

(4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 11410355) has the molecular formula C28H46BrFN2OS and a molecular weight of 557.66 g/mol. Its IUPAC name is (4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide
PubChem CID11410355
Molecular FormulaC28H46BrFN2OS
Molecular Weight557.66 g/mol
Exact Mass556.25
IUPAC Name(4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(F)c(Br)c2)N1
InChIInChI=1S/C28H46BrFN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-27(33)26-22-34-28(32-26)23-18-19-25(30)24(29)21-23/h18-19,21,26,28,32H,2-17,20,22H2,1H3,(H,31,33)/t26-,28?/m0/s1
InChIKeyDFFAFLRZQUCJPN-QODXOHEASA-N
XLogP8.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 11156218
CID 11156218
CID 11316635
CID 11316635
CID 44433149
CID 44433149
CID 46231902
CID 46231902
CID 46231968
CID 46231968
CID 23627312
CID 23627312
CID 11202779
CID 11202779
CID 44399748
CID 44399748
CID 44399817
CID 44399817
CID 44399831
CID 44399831
CID 44399843
CID 44399843
CID 44399918
CID 44399918

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide (CID 11410355) is (4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(F)c(Br)c2)N1.
What is the InChIKey of (4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is DFFAFLRZQUCJPN-QODXOHEASA-N. The full InChI is InChI=1S/C28H46BrFN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-27(33)26-22-34-28(32-26)23-18-19-25(30)24(29)21-23/h18-19,21,26,28,32H,2-17,20,22H2,1H3,(H,31,33)/t26-,28?/m0/s1.
What are the key properties of (4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 8.67, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(3-bromo-4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 11410355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).