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

C24H27N3O6S — CID 19968153

IUPAC3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCC(C)(C)OC(=O)C1CSC(c2ccccc2)N1C(=O)CNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H27N3O6S/c1-24(2,3)33-22(31)18-14-34-20(15-8-5-4-6-9-15)27(18)19(28)13-25-23(32)26-17-11-7-10-16(12-17)21(29)30/h4-12,18,20H,13-14H2,1-3H3,(H,29,30)(H2,25,26,32)
InChIKeyDUHVXCRFIDZOHI-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.49
Rot. Bonds6

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

3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid (PubChem CID 19968153) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid
PubChem CID19968153
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCC(C)(C)OC(=O)C1CSC(c2ccccc2)N1C(=O)CNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H27N3O6S/c1-24(2,3)33-22(31)18-14-34-20(15-8-5-4-6-9-15)27(18)19(28)13-25-23(32)26-17-11-7-10-16(12-17)21(29)30/h4-12,18,20H,13-14H2,1-3H3,(H,29,30)(H2,25,26,32)
InChIKeyDUHVXCRFIDZOHI-UHFFFAOYSA-N
XLogP3.49
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid (CID 19968153) is 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid is CC(C)(C)OC(=O)C1CSC(c2ccccc2)N1C(=O)CNC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid?
The InChIKey is DUHVXCRFIDZOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-24(2,3)33-22(31)18-14-34-20(15-8-5-4-6-9-15)27(18)19(28)13-25-23(32)26-17-11-7-10-16(12-17)21(29)30/h4-12,18,20H,13-14H2,1-3H3,(H,29,30)(H2,25,26,32).
What are the key properties of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid?
3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid has a molecular weight of 485.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 19968153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).