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

C20H20ClN3O3S2 — CID 4811857

IUPAC2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
SMILESCOc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SCC(=O)NC(C)C)cc1Cl
InChIInChI=1S/C20H20ClN3O3S2/c1-12(2)22-18(25)11-29-20-23-16(10-14-5-4-8-28-14)19(26)24(20)13-6-7-17(27-3)15(21)9-13/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyBRPMMNSLHGEWLF-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.41
Rot. Bonds6

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

2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide (PubChem CID 4811857) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
PubChem CID4811857
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
SMILESCOc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SCC(=O)NC(C)C)cc1Cl
InChIInChI=1S/C20H20ClN3O3S2/c1-12(2)22-18(25)11-29-20-23-16(10-14-5-4-8-28-14)19(26)24(20)13-6-7-17(27-3)15(21)9-13/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyBRPMMNSLHGEWLF-UHFFFAOYSA-N
XLogP4.41
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.41
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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Related Compounds

2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 3532149
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopentylacetamide
CID 4537464
2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2680958
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 3511191
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 6219678
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607823
(5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 2485428
(5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 18074784
3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 71954602
2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 76854198
(5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 24621852
3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 3314742

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide (CID 4811857) is 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide is COc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SCC(=O)NC(C)C)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
The InChIKey is BRPMMNSLHGEWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-12(2)22-18(25)11-29-20-23-16(10-14-5-4-8-28-14)19(26)24(20)13-6-7-17(27-3)15(21)9-13/h4-10,12H,11H2,1-3H3,(H,22,25).
What are the key properties of 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide has a molecular weight of 449.99 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 4811857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).