(2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide

C18H16ClN3O4S — CID 7265019

IUPAC(2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2S[C@H](C)C(N)=O)cc1Cl
InChIInChI=1S/C18H16ClN3O4S/c1-10(16(20)23)27-18-21-14(9-12-4-3-7-26-12)17(24)22(18)11-5-6-15(25-2)13(19)8-11/h3-10H,1-2H3,(H2,20,23)/b14-9+/t10-/m1/s1
InChIKeyFIKXFLWVKVXQQZ-GMROUXNLSA-N
MW405.86 g/mol
LogP3.29
Rot. Bonds5

About (2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide

(2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide (PubChem CID 7265019) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is (2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide
PubChem CID7265019
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name(2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2S[C@H](C)C(N)=O)cc1Cl
InChIInChI=1S/C18H16ClN3O4S/c1-10(16(20)23)27-18-21-14(9-12-4-3-7-26-12)17(24)22(18)11-5-6-15(25-2)13(19)8-11/h3-10H,1-2H3,(H2,20,23)/b14-9+/t10-/m1/s1
InChIKeyFIKXFLWVKVXQQZ-GMROUXNLSA-N
XLogP3.29
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.29
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-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607823
2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide
CID 2607834
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 6258761
3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
CID 7265035
(5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one
CID 2635061
3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 71954602
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide
CID 2413236
3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 4005933
(5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 16560354
(5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 18074784
7-[[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2607820
(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2619556

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide (CID 7265019) is (2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide is COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2S[C@H](C)C(N)=O)cc1Cl.
What is the InChIKey of (2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide?
The InChIKey is FIKXFLWVKVXQQZ-GMROUXNLSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-10(16(20)23)27-18-21-14(9-12-4-3-7-26-12)17(24)22(18)11-5-6-15(25-2)13(19)8-11/h3-10H,1-2H3,(H2,20,23)/b14-9+/t10-/m1/s1.
What are the key properties of (2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide?
(2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide has a molecular weight of 405.86 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 7265019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).