2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide

C21H20ClN3O3S2 — CID 6299877

IUPAC2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
SMILESCOc1ccc(Cl)cc1N1C(=O)/C(=C\c2sccc2C)N=C1SCC(=O)NC1CC1
InChIInChI=1S/C21H20ClN3O3S2/c1-12-7-8-29-18(12)10-15-20(27)25(16-9-13(22)3-6-17(16)28-2)21(24-15)30-11-19(26)23-14-4-5-14/h3,6-10,14H,4-5,11H2,1-2H3,(H,23,26)/b15-10+
InChIKeyJEKBQPQHBREVFS-XNTDXEJSSA-N
MW462.00 g/mol
LogP4.47
Rot. Bonds6

About 2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide

2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide (PubChem CID 6299877) has the molecular formula C21H20ClN3O3S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is 2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
PubChem CID6299877
Molecular FormulaC21H20ClN3O3S2
Molecular Weight462.00 g/mol
Exact Mass461.06
IUPAC Name2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
SMILESCOc1ccc(Cl)cc1N1C(=O)/C(=C\c2sccc2C)N=C1SCC(=O)NC1CC1
InChIInChI=1S/C21H20ClN3O3S2/c1-12-7-8-29-18(12)10-15-20(27)25(16-9-13(22)3-6-17(16)28-2)21(24-15)30-11-19(26)23-14-4-5-14/h3,6-10,14H,4-5,11H2,1-2H3,(H,23,26)/b15-10+
InChIKeyJEKBQPQHBREVFS-XNTDXEJSSA-N
XLogP4.47
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.47
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-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide?
The IUPAC name of 2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide (CID 6299877) is 2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide?
The canonical SMILES for 2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide is COc1ccc(Cl)cc1N1C(=O)/C(=C\c2sccc2C)N=C1SCC(=O)NC1CC1.
What is the InChIKey of 2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide?
The InChIKey is JEKBQPQHBREVFS-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2/c1-12-7-8-29-18(12)10-15-20(27)25(16-9-13(22)3-6-17(16)28-2)21(24-15)30-11-19(26)23-14-4-5-14/h3,6-10,14H,4-5,11H2,1-2H3,(H,23,26)/b15-10+.
What are the key properties of 2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide?
2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide has a molecular weight of 462.00 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-1-(5-chloro-2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide is sourced from PubChem (CID 6299877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).