2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate

C26H30FN3O6S — CID 23205629

IUPAC2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate
SMILESCOC(=O)C1SC(C(=O)OC(C)(C)C)N(C(=O)CNC(=O)Nc2cccc(C)c2)C1c1ccccc1F
InChIInChI=1S/C26H30FN3O6S/c1-15-9-8-10-16(13-15)29-25(34)28-14-19(31)30-20(17-11-6-7-12-18(17)27)21(23(32)35-5)37-22(30)24(33)36-26(2,3)4/h6-13,20-22H,14H2,1-5H3,(H2,28,29,34)
InChIKeyWJNBCTJUVISMGR-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.78
Rot. Bonds6

About 2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate

2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate (PubChem CID 23205629) has the molecular formula C26H30FN3O6S and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate
PubChem CID23205629
Molecular FormulaC26H30FN3O6S
Molecular Weight531.61 g/mol
Exact Mass531.18
IUPAC Name2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate
SMILESCOC(=O)C1SC(C(=O)OC(C)(C)C)N(C(=O)CNC(=O)Nc2cccc(C)c2)C1c1ccccc1F
InChIInChI=1S/C26H30FN3O6S/c1-15-9-8-10-16(13-15)29-25(34)28-14-19(31)30-20(17-11-6-7-12-18(17)27)21(23(32)35-5)37-22(30)24(33)36-26(2,3)4/h6-13,20-22H,14H2,1-5H3,(H2,28,29,34)
InChIKeyWJNBCTJUVISMGR-UHFFFAOYSA-N
XLogP3.78
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate (CID 23205629) is 2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate is COC(=O)C1SC(C(=O)OC(C)(C)C)N(C(=O)CNC(=O)Nc2cccc(C)c2)C1c1ccccc1F.
What is the InChIKey of 2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate?
The InChIKey is WJNBCTJUVISMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O6S/c1-15-9-8-10-16(13-15)29-25(34)28-14-19(31)30-20(17-11-6-7-12-18(17)27)21(23(32)35-5)37-22(30)24(33)36-26(2,3)4/h6-13,20-22H,14H2,1-5H3,(H2,28,29,34).
What are the key properties of 2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate?
2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate has a molecular weight of 531.61 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-methyl 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-2,5-dicarboxylate is sourced from PubChem (CID 23205629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).