2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

C29H30FN3O5S — CID 130386047

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OCCN(C(=O)OC(C)(C)C)c2ccccn2)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C29H30FN3O5S/c1-19-17-21(10-13-23(19)33-25(34)18-39-26(33)20-8-11-22(30)12-9-20)27(35)37-16-15-32(24-7-5-6-14-31-24)28(36)38-29(2,3)4/h5-14,17,26H,15-16,18H2,1-4H3
InChIKeyUZLUUVMQFVWRGQ-UHFFFAOYSA-N
MW551.64 g/mol
LogP5.91
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (PubChem CID 130386047) has the molecular formula C29H30FN3O5S and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
PubChem CID130386047
Molecular FormulaC29H30FN3O5S
Molecular Weight551.64 g/mol
Exact Mass551.19
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OCCN(C(=O)OC(C)(C)C)c2ccccn2)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C29H30FN3O5S/c1-19-17-21(10-13-23(19)33-25(34)18-39-26(33)20-8-11-22(30)12-9-20)27(35)37-16-15-32(24-7-5-6-14-31-24)28(36)38-29(2,3)4/h5-14,17,26H,15-16,18H2,1-4H3
InChIKeyUZLUUVMQFVWRGQ-UHFFFAOYSA-N
XLogP5.91
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

pyridin-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385628
5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 145367077
propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385743
1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385987
5-morpholin-2-ylpentyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 175173216
1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385606
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
2-(4-fluorophenyl)-3-[2-methyl-4-(4-phenylbutanoyl)phenyl]-1,3-thiazolidin-4-one
CID 130428173
tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate
CID 130399939
1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130386069
N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
CID 130385905

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The IUPAC name of 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) is 2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is Cc1cc(C(=O)OCCN(C(=O)OC(C)(C)C)c2ccccn2)ccc1N1C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The InChIKey is UZLUUVMQFVWRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5S/c1-19-17-21(10-13-23(19)33-25(34)18-39-26(33)20-8-11-22(30)12-9-20)27(35)37-16-15-32(24-7-5-6-14-31-24)28(36)38-29(2,3)4/h5-14,17,26H,15-16,18H2,1-4H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate has a molecular weight of 551.64 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is sourced from PubChem (CID 130386047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).