(5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C22H21ClN4O3S — CID 19548286

IUPAC(5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(Cc3ccco3)C2=O)cc1Cn1nc(C)c(Cl)c1C
InChIInChI=1S/C22H21ClN4O3S/c1-13-20(23)14(2)27(25-13)11-16-9-15(6-7-19(16)29-3)10-18-21(28)26(22(31)24-18)12-17-5-4-8-30-17/h4-10H,11-12H2,1-3H3,(H,24,31)/b18-10+
InChIKeyWIMKWANJIPHVDF-VCHYOVAHSA-N
MW456.96 g/mol
LogP4.06
Rot. Bonds6

About (5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548286) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is (5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548286
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name(5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(Cc3ccco3)C2=O)cc1Cn1nc(C)c(Cl)c1C
InChIInChI=1S/C22H21ClN4O3S/c1-13-20(23)14(2)27(25-13)11-16-9-15(6-7-19(16)29-3)10-18-21(28)26(22(31)24-18)12-17-5-4-8-30-17/h4-10H,11-12H2,1-3H3,(H,24,31)/b18-10+
InChIKeyWIMKWANJIPHVDF-VCHYOVAHSA-N
XLogP4.06
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548182
(5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 29093026
3-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4775983
(5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548396
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546253
3-(furan-2-ylmethyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4775792
(5Z)-3-(furan-2-ylmethyl)-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 26493283
(5E)-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547282
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548048
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 9039578

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 19548286) is (5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(Cc3ccco3)C2=O)cc1Cn1nc(C)c(Cl)c1C.
What is the InChIKey of (5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WIMKWANJIPHVDF-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-13-20(23)14(2)27(25-13)11-16-9-15(6-7-19(16)29-3)10-18-21(28)26(22(31)24-18)12-17-5-4-8-30-17/h4-10H,11-12H2,1-3H3,(H,24,31)/b18-10+.
What are the key properties of (5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 456.96 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).