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2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid

C22H22ClFN2O2S — CID 156849678

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
SMILESCC(C)c1sc(NCC(Cc2cccc(F)c2)C(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClFN2O2S/c1-13(2)20-19(15-6-8-17(23)9-7-15)26-22(29-20)25-12-16(21(27)28)10-14-4-3-5-18(24)11-14/h3-9,11,13,16H,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeySNFMNKKYRMWBFZ-UHFFFAOYSA-N
MW432.95 g/mol
LogP6.08
Rot. Bonds8

About 2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid

2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid (PubChem CID 156849678) has the molecular formula C22H22ClFN2O2S and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
PubChem CID156849678
Molecular FormulaC22H22ClFN2O2S
Molecular Weight432.95 g/mol
Exact Mass432.11
IUPAC Name2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
SMILESCC(C)c1sc(NCC(Cc2cccc(F)c2)C(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClFN2O2S/c1-13(2)20-19(15-6-8-17(23)9-7-15)26-22(29-20)25-12-16(21(27)28)10-14-4-3-5-18(24)11-14/h3-9,11,13,16H,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeySNFMNKKYRMWBFZ-UHFFFAOYSA-N
XLogP6.08
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid (CID 156849678) is 2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid is CC(C)c1sc(NCC(Cc2cccc(F)c2)C(=O)O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is SNFMNKKYRMWBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2S/c1-13(2)20-19(15-6-8-17(23)9-7-15)26-22(29-20)25-12-16(21(27)28)10-14-4-3-5-18(24)11-14/h3-9,11,13,16H,10,12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid?
2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 432.95 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 156849678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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