2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid

C18H21N3O2S — CID 39148080

IUPAC2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCCC(CC)c1nc2ccccc2n1Cc1nc(CC(=O)O)cs1
InChIInChI=1S/C18H21N3O2S/c1-3-12(4-2)18-20-14-7-5-6-8-15(14)21(18)10-16-19-13(11-24-16)9-17(22)23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,22,23)
InChIKeyDRAQPWBZWAZAHT-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.07
Rot. Bonds7

About 2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39148080) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39148080
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCCC(CC)c1nc2ccccc2n1Cc1nc(CC(=O)O)cs1
InChIInChI=1S/C18H21N3O2S/c1-3-12(4-2)18-20-14-7-5-6-8-15(14)21(18)10-16-19-13(11-24-16)9-17(22)23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,22,23)
InChIKeyDRAQPWBZWAZAHT-UHFFFAOYSA-N
XLogP4.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 94723430
5-(2-pentan-3-ylbenzimidazol-1-yl)pentanoic acid
CID 82150158
2-(2-pentan-3-yl-1,3-thiazol-4-yl)acetic acid
CID 62313602
2-(2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
CID 82144571
2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 39148106
[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]benzimidazol-2-yl]methanol
CID 110885700
2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39148045
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82054960
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid
CID 94743217
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one
CID 43320514

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid (CID 39148080) is 2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid is CCC(CC)c1nc2ccccc2n1Cc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DRAQPWBZWAZAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-12(4-2)18-20-14-7-5-6-8-15(14)21(18)10-16-19-13(11-24-16)9-17(22)23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 343.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39148080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).