(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C27H25FN4O3S2 — CID 70300862

IUPAC(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(C=C(Cc2ncc[nH]2)c2nccs2)cc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C27H25FN4O3S2/c1-36-12-8-23(27(34)35)32-25(33)21-7-2-17(15-22(21)18-3-5-20(28)6-4-18)14-19(26-31-11-13-37-26)16-24-29-9-10-30-24/h2-7,9-11,13-15,23H,8,12,16H2,1H3,(H,29,30)(H,32,33)(H,34,35)/t23-/m0/s1
InChIKeyGAAPIWTVWJEBPO-QHCPKHFHSA-N
MW536.65 g/mol
LogP5.39
Rot. Bonds11

About (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70300862) has the molecular formula C27H25FN4O3S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70300862
Molecular FormulaC27H25FN4O3S2
Molecular Weight536.65 g/mol
Exact Mass536.14
IUPAC Name(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(C=C(Cc2ncc[nH]2)c2nccs2)cc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C27H25FN4O3S2/c1-36-12-8-23(27(34)35)32-25(33)21-7-2-17(15-22(21)18-3-5-20(28)6-4-18)14-19(26-31-11-13-37-26)16-24-29-9-10-30-24/h2-7,9-11,13-15,23H,8,12,16H2,1H3,(H,29,30)(H,32,33)(H,34,35)/t23-/m0/s1
InChIKeyGAAPIWTVWJEBPO-QHCPKHFHSA-N
XLogP5.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 18474545
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid
CID 54192764
N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide
CID 59953599
methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 57216319
(1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57122487
2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623232
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926794
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
CID 18474659
(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59117380
methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate
CID 54211614
2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70300862) is (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(C=C(Cc2ncc[nH]2)c2nccs2)cc1-c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GAAPIWTVWJEBPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25FN4O3S2/c1-36-12-8-23(27(34)35)32-25(33)21-7-2-17(15-22(21)18-3-5-20(28)6-4-18)14-19(26-31-11-13-37-26)16-24-29-9-10-30-24/h2-7,9-11,13-15,23H,8,12,16H2,1H3,(H,29,30)(H,32,33)(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 536.65 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70300862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).