2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

C25H28FN3O6S — CID 19968247

IUPAC2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)C1CSC(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C25H28FN3O6S/c1-25(2,3)35-23(33)19-14-36-22(17-9-4-5-10-18(17)26)29(19)20(30)13-27-24(34)28-16-8-6-7-15(11-16)12-21(31)32/h4-11,19,22H,12-14H2,1-3H3,(H,31,32)(H2,27,28,34)
InChIKeyBKBHZBQKDAYHLV-UHFFFAOYSA-N
MW517.58 g/mol
LogP3.56
Rot. Bonds7

About 2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 19968247) has the molecular formula C25H28FN3O6S and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
PubChem CID19968247
Molecular FormulaC25H28FN3O6S
Molecular Weight517.58 g/mol
Exact Mass517.17
IUPAC Name2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)C1CSC(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C25H28FN3O6S/c1-25(2,3)35-23(33)19-14-36-22(17-9-4-5-10-18(17)26)29(19)20(30)13-27-24(34)28-16-8-6-7-15(11-16)12-21(31)32/h4-11,19,22H,12-14H2,1-3H3,(H,31,32)(H2,27,28,34)
InChIKeyBKBHZBQKDAYHLV-UHFFFAOYSA-N
XLogP3.56
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 19968247) is 2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CC(C)(C)OC(=O)C1CSC(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The InChIKey is BKBHZBQKDAYHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O6S/c1-25(2,3)35-23(33)19-14-36-22(17-9-4-5-10-18(17)26)29(19)20(30)13-27-24(34)28-16-8-6-7-15(11-16)12-21(31)32/h4-11,19,22H,12-14H2,1-3H3,(H,31,32)(H2,27,28,34).
What are the key properties of 2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 517.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 19968247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).