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

C27H24FN3O4S — CID 11605839

IUPAC3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccccc2F)n1
InChIInChI=1S/C27H24FN3O4S/c1-35-24-9-5-2-6-20(24)22-17-36-27(30-22)31(23-8-4-3-7-21(23)28)16-18-10-12-19(13-11-18)26(34)29-15-14-25(32)33/h2-13,17H,14-16H2,1H3,(H,29,34)(H,32,33)
InChIKeyDWBROZWRRAZFAS-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.50
Rot. Bonds10

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

3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 11605839) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
PubChem CID11605839
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccccc2F)n1
InChIInChI=1S/C27H24FN3O4S/c1-35-24-9-5-2-6-20(24)22-17-36-27(30-22)31(23-8-4-3-7-21(23)28)16-18-10-12-19(13-11-18)26(34)29-15-14-25(32)33/h2-13,17H,14-16H2,1H3,(H,29,34)(H,32,33)
InChIKeyDWBROZWRRAZFAS-UHFFFAOYSA-N
XLogP5.50
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (CID 11605839) is 3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is COc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccccc2F)n1.
What is the InChIKey of 3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is DWBROZWRRAZFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-35-24-9-5-2-6-20(24)22-17-36-27(30-22)31(23-8-4-3-7-21(23)28)16-18-10-12-19(13-11-18)26(34)29-15-14-25(32)33/h2-13,17H,14-16H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11605839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).