3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid

C33H26ClN3O3S — CID 22496457

IUPAC3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C33H26ClN3O3S/c34-26-10-6-22(7-11-26)30-20-41-33(36-30)37(27-12-8-23(9-13-27)32(40)35-16-15-31(38)39)19-21-5-14-29-25(17-21)18-24-3-1-2-4-28(24)29/h1-14,17,20H,15-16,18-19H2,(H,35,40)(H,38,39)
InChIKeyBKFPJEBZTCJJRP-UHFFFAOYSA-N
MW580.11 g/mol
LogP7.58
Rot. Bonds9

About 3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid

3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid (PubChem CID 22496457) has the molecular formula C33H26ClN3O3S and a molecular weight of 580.11 g/mol. Its IUPAC name is 3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid
PubChem CID22496457
Molecular FormulaC33H26ClN3O3S
Molecular Weight580.11 g/mol
Exact Mass579.14
IUPAC Name3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C33H26ClN3O3S/c34-26-10-6-22(7-11-26)30-20-41-33(36-30)37(27-12-8-23(9-13-27)32(40)35-16-15-31(38)39)19-21-5-14-29-25(17-21)18-24-3-1-2-4-28(24)29/h1-14,17,20H,15-16,18-19H2,(H,35,40)(H,38,39)
InChIKeyBKFPJEBZTCJJRP-UHFFFAOYSA-N
XLogP7.58
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.11
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-aminoethanol;3-[[4-[[N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 11758592
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
3-[[4-[[N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775887
3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846087
3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 20776001
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775956
3-[[4-[(3-bromophenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 20775858
3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846060
3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid
CID 87419439
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
CID 142846212
3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 20776063
3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 142846224

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid (CID 22496457) is 3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is BKFPJEBZTCJJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN3O3S/c34-26-10-6-22(7-11-26)30-20-41-33(36-30)37(27-12-8-23(9-13-27)32(40)35-16-15-31(38)39)19-21-5-14-29-25(17-21)18-24-3-1-2-4-28(24)29/h1-14,17,20H,15-16,18-19H2,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 580.11 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).