ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

C23H21N5O3S — CID 135415459

IUPACethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SC/C(O)=C(\C#N)c1nc3ccccc3[nH]1)n2CC
InChIInChI=1S/C23H21N5O3S/c1-3-28-19-10-9-14(22(30)31-4-2)11-18(19)27-23(28)32-13-20(29)15(12-24)21-25-16-7-5-6-8-17(16)26-21/h5-11,29H,3-4,13H2,1-2H3,(H,25,26)/b20-15-
InChIKeyKBVZPDQZZNZOGF-HKWRFOASSA-N
MW447.52 g/mol
LogP4.69
Rot. Bonds7

About ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (PubChem CID 135415459) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
PubChem CID135415459
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Nameethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SC/C(O)=C(\C#N)c1nc3ccccc3[nH]1)n2CC
InChIInChI=1S/C23H21N5O3S/c1-3-28-19-10-9-14(22(30)31-4-2)11-18(19)27-23(28)32-13-20(29)15(12-24)21-25-16-7-5-6-8-17(16)26-21/h5-11,29H,3-4,13H2,1-2H3,(H,25,26)/b20-15-
InChIKeyKBVZPDQZZNZOGF-HKWRFOASSA-N
XLogP4.69
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (CID 135415459) is ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SC/C(O)=C(\C#N)c1nc3ccccc3[nH]1)n2CC.
What is the InChIKey of ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is KBVZPDQZZNZOGF-HKWRFOASSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-3-28-19-10-9-14(22(30)31-4-2)11-18(19)27-23(28)32-13-20(29)15(12-24)21-25-16-7-5-6-8-17(16)26-21/h5-11,29H,3-4,13H2,1-2H3,(H,25,26)/b20-15-.
What are the key properties of ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 135415459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).