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

C28H29FN2O3S — CID 3989993

IUPAC2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C(=O)N2C(C(=O)Nc3ccccc3F)CSC2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H29FN2O3S/c1-28(2,3)20-13-9-19(10-14-20)27-31(26(33)18-11-15-21(34-4)16-12-18)24(17-35-27)25(32)30-23-8-6-5-7-22(23)29/h5-16,24,27H,17H2,1-4H3,(H,30,32)
InChIKeyNKPWWSGWZWYCFO-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.03
Rot. Bonds5

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

2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3989993) has the molecular formula C28H29FN2O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID3989993
Molecular FormulaC28H29FN2O3S
Molecular Weight492.62 g/mol
Exact Mass492.19
IUPAC Name2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C(=O)N2C(C(=O)Nc3ccccc3F)CSC2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H29FN2O3S/c1-28(2,3)20-13-9-19(10-14-20)27-31(26(33)18-11-15-21(34-4)16-12-18)24(17-35-27)25(32)30-23-8-6-5-7-22(23)29/h5-16,24,27H,17H2,1-4H3,(H,30,32)
InChIKeyNKPWWSGWZWYCFO-UHFFFAOYSA-N
XLogP6.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide (CID 3989993) is 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide is COc1ccc(C(=O)N2C(C(=O)Nc3ccccc3F)CSC2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is NKPWWSGWZWYCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3S/c1-28(2,3)20-13-9-19(10-14-20)27-31(26(33)18-11-15-21(34-4)16-12-18)24(17-35-27)25(32)30-23-8-6-5-7-22(23)29/h5-16,24,27H,17H2,1-4H3,(H,30,32).
What are the key properties of 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3989993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).