2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid

C14H13N3O2S — CID 64661491

IUPAC2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Cc2nc3ccccc3[nH]2)sc1CC(=O)O
InChIInChI=1S/C14H13N3O2S/c1-8-11(6-14(18)19)20-13(15-8)7-12-16-9-4-2-3-5-10(9)17-12/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyOEWVZCMEYIXPJA-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.55
Rot. Bonds4

About 2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 64661491) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID64661491
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Cc2nc3ccccc3[nH]2)sc1CC(=O)O
InChIInChI=1S/C14H13N3O2S/c1-8-11(6-14(18)19)20-13(15-8)7-12-16-9-4-2-3-5-10(9)17-12/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyOEWVZCMEYIXPJA-UHFFFAOYSA-N
XLogP2.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526183
2-[2-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661687
2-[2-[(2,5-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82093695
2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82802807
2-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole
CID 165348409
4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid
CID 12789249
2-[2-[2-(benzylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82155047
2-[(2,5-dimethylphenyl)methyl]-1H-benzimidazole
CID 62537868
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 71579825
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 64661491) is 2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(Cc2nc3ccccc3[nH]2)sc1CC(=O)O.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is OEWVZCMEYIXPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-8-11(6-14(18)19)20-13(15-8)7-12-16-9-4-2-3-5-10(9)17-12/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 287.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 64661491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).