2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid

C26H26N2O3S — CID 100992568

IUPAC2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid
SMILESCC(C)c1ccc([C@H]2[C@H](C(=O)c3ccccc3)SC(N)N2c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H26N2O3S/c1-16(2)17-12-14-18(15-13-17)22-24(23(29)19-8-4-3-5-9-19)32-26(27)28(22)21-11-7-6-10-20(21)25(30)31/h3-16,22,24,26H,27H2,1-2H3,(H,30,31)/t22-,24+,26?/m0/s1
InChIKeyNQHJTTXCHOBSFE-OZIBIQBZSA-N
MW446.57 g/mol
LogP5.30
Rot. Bonds6

About 2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid

2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 100992568) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID100992568
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid
SMILESCC(C)c1ccc([C@H]2[C@H](C(=O)c3ccccc3)SC(N)N2c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H26N2O3S/c1-16(2)17-12-14-18(15-13-17)22-24(23(29)19-8-4-3-5-9-19)32-26(27)28(22)21-11-7-6-10-20(21)25(30)31/h3-16,22,24,26H,27H2,1-2H3,(H,30,31)/t22-,24+,26?/m0/s1
InChIKeyNQHJTTXCHOBSFE-OZIBIQBZSA-N
XLogP5.30
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene
CID 174500943
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2-[hydroxy-(4-propan-2-ylphenyl)methyl]benzoic acid
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[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6565595
bis(carbamothioic S-acid);cumene
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phenyl-[2-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]phenyl]methanone
CID 38031441
2,5-dimethyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-4-carboxylic acid
CID 82072627
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CID 23513084
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
[(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone
CID 6562139
[(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone
CID 101428089
copper 4-propan-2-ylbenzoic acid
CID 54605006

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid (CID 100992568) is 2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid is CC(C)c1ccc([C@H]2[C@H](C(=O)c3ccccc3)SC(N)N2c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is NQHJTTXCHOBSFE-OZIBIQBZSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-16(2)17-12-14-18(15-13-17)22-24(23(29)19-8-4-3-5-9-19)32-26(27)28(22)21-11-7-6-10-20(21)25(30)31/h3-16,22,24,26H,27H2,1-2H3,(H,30,31)/t22-,24+,26?/m0/s1.
What are the key properties of 2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid?
2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 446.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-2-amino-5-benzoyl-4-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 100992568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).