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

C33H31FN2O5S — CID 5097916

IUPACN-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1cc(C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CSC2c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C33H31FN2O5S/c1-39-27-18-24(19-28(40-2)30(27)41-3)32(38)36-26(20-42-33(36)23-14-16-25(34)17-15-23)31(37)35-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19,26,29,33H,20H2,1-3H3,(H,35,37)
InChIKeyKIXFAUIUYKBNAN-UHFFFAOYSA-N
MW586.69 g/mol
LogP6.01
Rot. Bonds9

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

N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 5097916) has the molecular formula C33H31FN2O5S and a molecular weight of 586.69 g/mol. Its IUPAC name is N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID5097916
Molecular FormulaC33H31FN2O5S
Molecular Weight586.69 g/mol
Exact Mass586.19
IUPAC NameN-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1cc(C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CSC2c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C33H31FN2O5S/c1-39-27-18-24(19-28(40-2)30(27)41-3)32(38)36-26(20-42-33(36)23-14-16-25(34)17-15-23)31(37)35-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19,26,29,33H,20H2,1-3H3,(H,35,37)
InChIKeyKIXFAUIUYKBNAN-UHFFFAOYSA-N
XLogP6.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (CID 5097916) is N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is COc1cc(C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CSC2c2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is KIXFAUIUYKBNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O5S/c1-39-27-18-24(19-28(40-2)30(27)41-3)32(38)36-26(20-42-33(36)23-14-16-25(34)17-15-23)31(37)35-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19,26,29,33H,20H2,1-3H3,(H,35,37).
What are the key properties of N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 5097916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).