2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C19H15N3O2S — CID 39147969

IUPAC2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(Cn3cnc4ccccc43)c2)sc1C(=O)O
InChIInChI=1S/C19H15N3O2S/c1-12-17(19(23)24)25-18(21-12)14-6-4-5-13(9-14)10-22-11-20-15-7-2-3-8-16(15)22/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyFHMBHMFEZCZONX-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.21
Rot. Bonds4

About 2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 39147969) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID39147969
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(Cn3cnc4ccccc43)c2)sc1C(=O)O
InChIInChI=1S/C19H15N3O2S/c1-12-17(19(23)24)25-18(21-12)14-6-4-5-13(9-14)10-22-11-20-15-7-2-3-8-16(15)22/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyFHMBHMFEZCZONX-UHFFFAOYSA-N
XLogP4.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-phenylphenyl)methyl]benzimidazole
CID 53320325
2-[3-[(dimethylamino)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161045
4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20991003
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
3-[3-(benzimidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 76908174
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 46655050
2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid
CID 154459870
N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55615670
2-[3-(benzimidazol-1-ylmethyl)phenoxy]ethanol;ethane
CID 142063366
4-methyl-2-[4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20990595
4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid
CID 118894053
4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984058

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 39147969) is 2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cccc(Cn3cnc4ccccc43)c2)sc1C(=O)O.
What is the InChIKey of 2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FHMBHMFEZCZONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-12-17(19(23)24)25-18(21-12)14-6-4-5-13(9-14)10-22-11-20-15-7-2-3-8-16(15)22/h2-9,11H,10H2,1H3,(H,23,24).
What are the key properties of 2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 349.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39147969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).