9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate

C28H26N2O4S — CID 170461709

IUPAC9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc(N2CCCS2(=O)=O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H26N2O4S/c31-28(34-20-27-25-14-3-1-12-23(25)24-13-2-4-15-26(24)27)29-16-6-5-9-21-10-7-11-22(19-21)30-17-8-18-35(30,32)33/h1-4,7,10-15,19,27H,6,8,16-18,20H2,(H,29,31)
InChIKeyREWRVORJOQMYPF-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.51
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate (PubChem CID 170461709) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate
PubChem CID170461709
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc(N2CCCS2(=O)=O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H26N2O4S/c31-28(34-20-27-25-14-3-1-12-23(25)24-13-2-4-15-26(24)27)29-16-6-5-9-21-10-7-11-22(19-21)30-17-8-18-35(30,32)33/h1-4,7,10-15,19,27H,6,8,16-18,20H2,(H,29,31)
InChIKeyREWRVORJOQMYPF-UHFFFAOYSA-N
XLogP4.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate
CID 170461542
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170460570
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170461531
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate
CID 170460865
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate (CID 170461709) is 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1cccc(N2CCCS2(=O)=O)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate?
The InChIKey is REWRVORJOQMYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S/c31-28(34-20-27-25-14-3-1-12-23(25)24-13-2-4-15-26(24)27)29-16-6-5-9-21-10-7-11-22(19-21)30-17-8-18-35(30,32)33/h1-4,7,10-15,19,27H,6,8,16-18,20H2,(H,29,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate has a molecular weight of 486.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170461709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).