3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid

C29H28FN5O2S — CID 69010291

IUPAC3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-c2cc(CNc3nc4ccccc4[nH]3)sn2)cc1)C(=O)O
InChIInChI=1S/C29H28FN5O2S/c1-3-19-14-21(30)12-17(2)27(19)32-26(28(36)37)13-18-8-10-20(11-9-18)25-15-22(38-35-25)16-31-29-33-23-6-4-5-7-24(23)34-29/h4-12,14-15,26,32H,3,13,16H2,1-2H3,(H,36,37)(H2,31,33,34)
InChIKeyWXSFWMIHKDHRAM-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.42
Rot. Bonds10

About 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid

3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid (PubChem CID 69010291) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
PubChem CID69010291
Molecular FormulaC29H28FN5O2S
Molecular Weight529.64 g/mol
Exact Mass529.19
IUPAC Name3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-c2cc(CNc3nc4ccccc4[nH]3)sn2)cc1)C(=O)O
InChIInChI=1S/C29H28FN5O2S/c1-3-19-14-21(30)12-17(2)27(19)32-26(28(36)37)13-18-8-10-20(11-9-18)25-15-22(38-35-25)16-31-29-33-23-6-4-5-7-24(23)34-29/h4-12,14-15,26,32H,3,13,16H2,1-2H3,(H,36,37)(H2,31,33,34)
InChIKeyWXSFWMIHKDHRAM-UHFFFAOYSA-N
XLogP6.42
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
The IUPAC name of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid (CID 69010291) is 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid.
What is the SMILES notation for 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
The canonical SMILES for 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid is CCc1cc(F)cc(C)c1NC(Cc1ccc(-c2cc(CNc3nc4ccccc4[nH]3)sn2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
The InChIKey is WXSFWMIHKDHRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-3-19-14-21(30)12-17(2)27(19)32-26(28(36)37)13-18-8-10-20(11-9-18)25-15-22(38-35-25)16-31-29-33-23-6-4-5-7-24(23)34-29/h4-12,14-15,26,32H,3,13,16H2,1-2H3,(H,36,37)(H2,31,33,34).
What are the key properties of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid has a molecular weight of 529.64 g/mol, XLogP of 6.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid is sourced from PubChem (CID 69010291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).