ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate

C26H28N4O4S2 — CID 3384308

IUPACethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(NC(=O)CSc2nc3ccccc3n2CCOc2ccc(C)cc2)nc1C
InChIInChI=1S/C26H28N4O4S2/c1-4-33-24(32)15-22-18(3)27-25(36-22)29-23(31)16-35-26-28-20-7-5-6-8-21(20)30(26)13-14-34-19-11-9-17(2)10-12-19/h5-12H,4,13-16H2,1-3H3,(H,27,29,31)
InChIKeyLZTZPPLWHYLKNQ-UHFFFAOYSA-N
MW524.67 g/mol
LogP5.03
Rot. Bonds11

About ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate

ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate (PubChem CID 3384308) has the molecular formula C26H28N4O4S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
PubChem CID3384308
Molecular FormulaC26H28N4O4S2
Molecular Weight524.67 g/mol
Exact Mass524.16
IUPAC Nameethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(NC(=O)CSc2nc3ccccc3n2CCOc2ccc(C)cc2)nc1C
InChIInChI=1S/C26H28N4O4S2/c1-4-33-24(32)15-22-18(3)27-25(36-22)29-23(31)16-35-26-28-20-7-5-6-8-21(20)30(26)13-14-34-19-11-9-17(2)10-12-19/h5-12H,4,13-16H2,1-3H3,(H,27,29,31)
InChIKeyLZTZPPLWHYLKNQ-UHFFFAOYSA-N
XLogP5.03
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
CID 3686672
ethyl 2-[2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 3635146
N-(4-ethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505882
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(1-phenacylbenzimidazol-2-yl)sulfanylacetamide
CID 3224831
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010
4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 25390301
N-[[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]propanamide
CID 17006087
ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate
CID 135473663
N-(4-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4789081
N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 135432377

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate (CID 3384308) is ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1sc(NC(=O)CSc2nc3ccccc3n2CCOc2ccc(C)cc2)nc1C.
What is the InChIKey of ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate?
The InChIKey is LZTZPPLWHYLKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S2/c1-4-33-24(32)15-22-18(3)27-25(36-22)29-23(31)16-35-26-28-20-7-5-6-8-21(20)30(26)13-14-34-19-11-9-17(2)10-12-19/h5-12H,4,13-16H2,1-3H3,(H,27,29,31).
What are the key properties of ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate?
ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate has a molecular weight of 524.67 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 3384308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).