(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid

C26H32FNO4S — CID 118648854

IUPAC(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@@H]1SCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H]1C(=O)O
InChIInChI=1S/C26H32FNO4S/c1-14-23(25(30)31)28(13-33-14)24(29)20-7-19(18-2-3-18)22(8-21(20)27)32-12-26-9-15-4-16(10-26)6-17(5-15)11-26/h7-8,14-18,23H,2-6,9-13H2,1H3,(H,30,31)/t14-,15?,16?,17?,23+,26?/m0/s1
InChIKeySCYURNKWKQJFOC-OWJKRSBDSA-N
MW473.61 g/mol
LogP5.29
Rot. Bonds6

About (4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid

(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 118648854) has the molecular formula C26H32FNO4S and a molecular weight of 473.61 g/mol. Its IUPAC name is (4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID118648854
Molecular FormulaC26H32FNO4S
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC Name(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@@H]1SCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H]1C(=O)O
InChIInChI=1S/C26H32FNO4S/c1-14-23(25(30)31)28(13-33-14)24(29)20-7-19(18-2-3-18)22(8-21(20)27)32-12-26-9-15-4-16(10-26)6-17(5-15)11-26/h7-8,14-18,23H,2-6,9-13H2,1H3,(H,30,31)/t14-,15?,16?,17?,23+,26?/m0/s1
InChIKeySCYURNKWKQJFOC-OWJKRSBDSA-N
XLogP5.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid (CID 118648854) is (4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid is C[C@@H]1SCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H]1C(=O)O.
What is the InChIKey of (4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SCYURNKWKQJFOC-OWJKRSBDSA-N. The full InChI is InChI=1S/C26H32FNO4S/c1-14-23(25(30)31)28(13-33-14)24(29)20-7-19(18-2-3-18)22(8-21(20)27)32-12-26-9-15-4-16(10-26)6-17(5-15)11-26/h7-8,14-18,23H,2-6,9-13H2,1H3,(H,30,31)/t14-,15?,16?,17?,23+,26?/m0/s1.
What are the key properties of (4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid?
(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 473.61 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 118648854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).