tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate

C26H30FN3O4S — CID 130399939

IUPACtert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate
SMILESCc1cc(C(=O)N2CCC(NC(=O)OC(C)(C)C)C2)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C26H30FN3O4S/c1-16-13-18(23(32)29-12-11-20(14-29)28-25(33)34-26(2,3)4)7-10-21(16)30-22(31)15-35-24(30)17-5-8-19(27)9-6-17/h5-10,13,20,24H,11-12,14-15H2,1-4H3,(H,28,33)
InChIKeyRJBIDFKLRURMRM-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate (PubChem CID 130399939) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate
PubChem CID130399939
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Nametert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate
SMILESCc1cc(C(=O)N2CCC(NC(=O)OC(C)(C)C)C2)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C26H30FN3O4S/c1-16-13-18(23(32)29-12-11-20(14-29)28-25(33)34-26(2,3)4)7-10-21(16)30-22(31)15-35-24(30)17-5-8-19(27)9-6-17/h5-10,13,20,24H,11-12,14-15H2,1-4H3,(H,28,33)
InChIKeyRJBIDFKLRURMRM-UHFFFAOYSA-N
XLogP4.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-3-[2-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one
CID 130428174
propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385743
3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 130385895
methyl 4-[2-(4-methoxycarbonylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130386094
4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 130385708
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095
tert-butyl N-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71634241
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130386047
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate
CID 171905736
tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
tert-butyl N-[(3S)-1-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 176731589
N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]ethenyl]-4-methoxybenzenesulfonamide
CID 145367079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate (CID 130399939) is tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate is Cc1cc(C(=O)N2CCC(NC(=O)OC(C)(C)C)C2)ccc1N1C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is RJBIDFKLRURMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-16-13-18(23(32)29-12-11-20(14-29)28-25(33)34-26(2,3)4)7-10-21(16)30-22(31)15-35-24(30)17-5-8-19(27)9-6-17/h5-10,13,20,24H,11-12,14-15H2,1-4H3,(H,28,33).
What are the key properties of tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 130399939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).