2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C34H32N2O4S2 — CID 69288799

IUPAC2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCCc1ccc(-c2nc(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)cc3)c(-c3ccc(CC)cc3)s2)cc1
InChIInChI=1S/C34H32N2O4S2/c1-3-23-10-14-27(15-11-23)32-31(35-33(41-32)28-16-12-24(4-2)13-17-28)26-18-20-29(21-19-26)42(39,40)36-30(34(37)38)22-25-8-6-5-7-9-25/h5-21,30,36H,3-4,22H2,1-2H3,(H,37,38)
InChIKeyLPMDVNAIYXJYEB-UHFFFAOYSA-N
MW596.77 g/mol
LogP7.24
Rot. Bonds11

About 2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid

2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 69288799) has the molecular formula C34H32N2O4S2 and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID69288799
Molecular FormulaC34H32N2O4S2
Molecular Weight596.77 g/mol
Exact Mass596.18
IUPAC Name2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCCc1ccc(-c2nc(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)cc3)c(-c3ccc(CC)cc3)s2)cc1
InChIInChI=1S/C34H32N2O4S2/c1-3-23-10-14-27(15-11-23)32-31(35-33(41-32)28-16-12-24(4-2)13-17-28)26-18-20-29(21-19-26)42(39,40)36-30(34(37)38)22-25-8-6-5-7-9-25/h5-21,30,36H,3-4,22H2,1-2H3,(H,37,38)
InChIKeyLPMDVNAIYXJYEB-UHFFFAOYSA-N
XLogP7.24
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 11377157
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
CID 11399448

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 69288799) is 2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid is CCc1ccc(-c2nc(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)cc3)c(-c3ccc(CC)cc3)s2)cc1.
What is the InChIKey of 2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is LPMDVNAIYXJYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4S2/c1-3-23-10-14-27(15-11-23)32-31(35-33(41-32)28-16-12-24(4-2)13-17-28)26-18-20-29(21-19-26)42(39,40)36-30(34(37)38)22-25-8-6-5-7-9-25/h5-21,30,36H,3-4,22H2,1-2H3,(H,37,38).
What are the key properties of 2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 596.77 g/mol, XLogP of 7.24, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,5-bis(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 69288799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).