2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide

C24H20ClN3O3S2 — CID 16503992

IUPAC2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide
SMILESCOc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SC(C)C(=O)Nc2ccccc2)cc1Cl
InChIInChI=1S/C24H20ClN3O3S2/c1-15(22(29)26-16-7-4-3-5-8-16)33-24-27-20(14-18-9-6-12-32-18)23(30)28(24)17-10-11-21(31-2)19(25)13-17/h3-15H,1-2H3,(H,26,29)/b20-14+
InChIKeyQVMQDNTXVFVOPR-XSFVSMFZSA-N
MW498.03 g/mol
LogP5.91
Rot. Bonds6

About 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide

2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide (PubChem CID 16503992) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide
PubChem CID16503992
Molecular FormulaC24H20ClN3O3S2
Molecular Weight498.03 g/mol
Exact Mass497.06
IUPAC Name2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide
SMILESCOc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SC(C)C(=O)Nc2ccccc2)cc1Cl
InChIInChI=1S/C24H20ClN3O3S2/c1-15(22(29)26-16-7-4-3-5-8-16)33-24-27-20(14-18-9-6-12-32-18)23(30)28(24)17-10-11-21(31-2)19(25)13-17/h3-15H,1-2H3,(H,26,29)/b20-14+
InChIKeyQVMQDNTXVFVOPR-XSFVSMFZSA-N
XLogP5.91
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide?
The IUPAC name of 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide (CID 16503992) is 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide.
What is the SMILES notation for 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide?
The canonical SMILES for 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide is COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SC(C)C(=O)Nc2ccccc2)cc1Cl.
What is the InChIKey of 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide?
The InChIKey is QVMQDNTXVFVOPR-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c1-15(22(29)26-16-7-4-3-5-8-16)33-24-27-20(14-18-9-6-12-32-18)23(30)28(24)17-10-11-21(31-2)19(25)13-17/h3-15H,1-2H3,(H,26,29)/b20-14+.
What are the key properties of 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide?
2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide has a molecular weight of 498.03 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 16503992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).