2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

C30H33FN2O5S — CID 3988039

IUPAC2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1cc(C(=O)N2C(C(=O)Nc3ccccc3F)CSC2c2ccc(C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C30H33FN2O5S/c1-30(2,3)20-13-11-18(12-14-20)29-33(23(17-39-29)27(34)32-22-10-8-7-9-21(22)31)28(35)19-15-24(36-4)26(38-6)25(16-19)37-5/h7-16,23,29H,17H2,1-6H3,(H,32,34)
InChIKeyAGYNMMGEKPQNJG-UHFFFAOYSA-N
MW552.67 g/mol
LogP6.04
Rot. Bonds7

About 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3988039) has the molecular formula C30H33FN2O5S and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID3988039
Molecular FormulaC30H33FN2O5S
Molecular Weight552.67 g/mol
Exact Mass552.21
IUPAC Name2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1cc(C(=O)N2C(C(=O)Nc3ccccc3F)CSC2c2ccc(C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C30H33FN2O5S/c1-30(2,3)20-13-11-18(12-14-20)29-33(23(17-39-29)27(34)32-22-10-8-7-9-21(22)31)28(35)19-15-24(36-4)26(38-6)25(16-19)37-5/h7-16,23,29H,17H2,1-6H3,(H,32,34)
InChIKeyAGYNMMGEKPQNJG-UHFFFAOYSA-N
XLogP6.04
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 3394328
N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749107
2-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749106
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 5226971
N-(2-fluorophenyl)-2-(furan-3-yl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42745167
N-benzyl-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42748764
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 4530085
N-(4-fluorophenyl)-2-thiophen-2-yl-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42744214
N-benzhydryl-2-(furan-3-yl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749369
N-(3,3-diphenylpropyl)-2-(furan-3-yl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749372
2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 3976969
2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42748773

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (CID 3988039) is 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is COc1cc(C(=O)N2C(C(=O)Nc3ccccc3F)CSC2c2ccc(C(C)(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is AGYNMMGEKPQNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O5S/c1-30(2,3)20-13-11-18(12-14-20)29-33(23(17-39-29)27(34)32-22-10-8-7-9-21(22)31)28(35)19-15-24(36-4)26(38-6)25(16-19)37-5/h7-16,23,29H,17H2,1-6H3,(H,32,34).
What are the key properties of 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 552.67 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3988039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).