2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid

C33H28FN3O4S — CID 23829277

IUPAC2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccccc1-c1csc(N(Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)c2ccccc2F)n1
InChIInChI=1S/C33H28FN3O4S/c1-41-30-14-8-5-11-25(30)28-21-42-33(36-28)37(29-13-7-6-12-26(29)34)20-23-15-17-24(18-16-23)31(38)35-27(32(39)40)19-22-9-3-2-4-10-22/h2-18,21,27H,19-20H2,1H3,(H,35,38)(H,39,40)
InChIKeyNYEZHOXWTVXRHD-UHFFFAOYSA-N
MW581.67 g/mol
LogP6.72
Rot. Bonds11

About 2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 23829277) has the molecular formula C33H28FN3O4S and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID23829277
Molecular FormulaC33H28FN3O4S
Molecular Weight581.67 g/mol
Exact Mass581.18
IUPAC Name2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccccc1-c1csc(N(Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)c2ccccc2F)n1
InChIInChI=1S/C33H28FN3O4S/c1-41-30-14-8-5-11-25(30)28-21-42-33(36-28)37(29-13-7-6-12-26(29)34)20-23-15-17-24(18-16-23)31(38)35-27(32(39)40)19-22-9-3-2-4-10-22/h2-18,21,27H,19-20H2,1H3,(H,35,38)(H,39,40)
InChIKeyNYEZHOXWTVXRHD-UHFFFAOYSA-N
XLogP6.72
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid
CID 23879712
2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23880618
2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23737840
2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23967303
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 11569690
3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775816
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid
CID 23792570
2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid
CID 23847494
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 11546915
2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 11526771

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 23829277) is 2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid is COc1ccccc1-c1csc(N(Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)c2ccccc2F)n1.
What is the InChIKey of 2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NYEZHOXWTVXRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O4S/c1-41-30-14-8-5-11-25(30)28-21-42-33(36-28)37(29-13-7-6-12-26(29)34)20-23-15-17-24(18-16-23)31(38)35-27(32(39)40)19-22-9-3-2-4-10-22/h2-18,21,27H,19-20H2,1H3,(H,35,38)(H,39,40).
What are the key properties of 2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 581.67 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23829277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).