(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

C18H13F3N2O3S2 — CID 97259296

IUPAC(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)c1cccs1
InChIInChI=1S/C18H13F3N2O3S2/c19-18(20,21)11-4-1-3-10(7-11)17-23-13(9-28-17)16(26)22-12(8-15(24)25)14-5-2-6-27-14/h1-7,9,12H,8H2,(H,22,26)(H,24,25)/t12-/m0/s1
InChIKeyZSALMOPZPGRHRW-LBPRGKRZSA-N
MW426.44 g/mol
LogP4.84
Rot. Bonds6

About (3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 97259296) has the molecular formula C18H13F3N2O3S2 and a molecular weight of 426.44 g/mol. Its IUPAC name is (3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID97259296
Molecular FormulaC18H13F3N2O3S2
Molecular Weight426.44 g/mol
Exact Mass426.03
IUPAC Name(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)c1cccs1
InChIInChI=1S/C18H13F3N2O3S2/c19-18(20,21)11-4-1-3-10(7-11)17-23-13(9-28-17)16(26)22-12(8-15(24)25)14-5-2-6-27-14/h1-7,9,12H,8H2,(H,22,26)(H,24,25)/t12-/m0/s1
InChIKeyZSALMOPZPGRHRW-LBPRGKRZSA-N
XLogP4.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71239824
N-(2-amino-1-cyclopropylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119616726
N-(1-hydroxy-2-methylpropan-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 110000611
(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 159352052
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119408105
3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119362647
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 139948557
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120651476
(3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 159631973
2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119358794
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 86881620
N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119448321

Frequently Asked Questions

What is the IUPAC name of (3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 97259296) is (3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)c1cccs1.
What is the InChIKey of (3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is ZSALMOPZPGRHRW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13F3N2O3S2/c19-18(20,21)11-4-1-3-10(7-11)17-23-13(9-28-17)16(26)22-12(8-15(24)25)14-5-2-6-27-14/h1-7,9,12H,8H2,(H,22,26)(H,24,25)/t12-/m0/s1.
What are the key properties of (3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 426.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 97259296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).