3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one

C25H21ClN4O3S2 — CID 16504003

IUPAC3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCCCn2c(=O)[nH]c3ccccc32)cc1Cl
InChIInChI=1S/C25H21ClN4O3S2/c1-33-22-10-9-16(14-18(22)26)30-23(31)20(15-17-6-4-12-34-17)28-25(30)35-13-5-11-29-21-8-3-2-7-19(21)27-24(29)32/h2-4,6-10,12,14-15H,5,11,13H2,1H3,(H,27,32)/b20-15+
InChIKeyAOHOEJKGVNYZIC-HMMYKYKNSA-N
MW525.06 g/mol
LogP5.62
Rot. Bonds7

About 3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 16504003) has the molecular formula C25H21ClN4O3S2 and a molecular weight of 525.06 g/mol. Its IUPAC name is 3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID16504003
Molecular FormulaC25H21ClN4O3S2
Molecular Weight525.06 g/mol
Exact Mass524.07
IUPAC Name3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCCCn2c(=O)[nH]c3ccccc32)cc1Cl
InChIInChI=1S/C25H21ClN4O3S2/c1-33-22-10-9-16(14-18(22)26)30-23(31)20(15-17-6-4-12-34-17)28-25(30)35-13-5-11-29-21-8-3-2-7-19(21)27-24(29)32/h2-4,6-10,12,14-15H,5,11,13H2,1H3,(H,27,32)/b20-15+
InChIKeyAOHOEJKGVNYZIC-HMMYKYKNSA-N
XLogP5.62
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.06
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one (CID 16504003) is 3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one is COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCCCn2c(=O)[nH]c3ccccc32)cc1Cl.
What is the InChIKey of 3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is AOHOEJKGVNYZIC-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H21ClN4O3S2/c1-33-22-10-9-16(14-18(22)26)30-23(31)20(15-17-6-4-12-34-17)28-25(30)35-13-5-11-29-21-8-3-2-7-19(21)27-24(29)32/h2-4,6-10,12,14-15H,5,11,13H2,1H3,(H,27,32)/b20-15+.
What are the key properties of 3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 525.06 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 16504003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).