ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

C20H17N3O2S — CID 71741373

IUPACethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)nc1C
InChIInChI=1S/C20H17N3O2S/c1-3-25-20(24)17-12(2)21-19(26-17)14-10-8-13(9-11-14)18-22-15-6-4-5-7-16(15)23-18/h4-11H,3H2,1-2H3,(H,22,23)
InChIKeyNEYJBSLCTLMEBJ-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.84
Rot. Bonds4

About ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 71741373) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID71741373
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Nameethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)nc1C
InChIInChI=1S/C20H17N3O2S/c1-3-25-20(24)17-12(2)21-19(26-17)14-10-8-13(9-11-14)18-22-15-6-4-5-7-16(15)23-18/h4-11H,3H2,1-2H3,(H,22,23)
InChIKeyNEYJBSLCTLMEBJ-UHFFFAOYSA-N
XLogP4.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 71741373) is ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)nc1C.
What is the InChIKey of ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NEYJBSLCTLMEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-3-25-20(24)17-12(2)21-19(26-17)14-10-8-13(9-11-14)18-22-15-6-4-5-7-16(15)23-18/h4-11H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71741373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).