(5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C20H17FN2O3S — CID 46813859

IUPAC(5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc2c(cc1/C=C1\NC(=S)N(c3ccccc3F)C1=O)OC(C)C2
InChIInChI=1S/C20H17FN2O3S/c1-11-7-12-9-17(25-2)13(10-18(12)26-11)8-15-19(24)23(20(27)22-15)16-6-4-3-5-14(16)21/h3-6,8-11H,7H2,1-2H3,(H,22,27)/b15-8-
InChIKeyNZVCYNSBQCTHBV-NVNXTCNLSA-N
MW384.43 g/mol
LogP3.42
Rot. Bonds3

About (5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 46813859) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is (5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID46813859
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name(5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc2c(cc1/C=C1\NC(=S)N(c3ccccc3F)C1=O)OC(C)C2
InChIInChI=1S/C20H17FN2O3S/c1-11-7-12-9-17(25-2)13(10-18(12)26-11)8-15-19(24)23(20(27)22-15)16-6-4-3-5-14(16)21/h3-6,8-11H,7H2,1-2H3,(H,22,27)/b15-8-
InChIKeyNZVCYNSBQCTHBV-NVNXTCNLSA-N
XLogP3.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46633353
(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 98385018
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 47061429
(5Z)-3-(2-fluorophenyl)-5-(naphthalen-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98671229
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510506
(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 71943704
(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510233
2-[5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71902699
(5Z)-3-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6434268
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 46813859) is (5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc2c(cc1/C=C1\NC(=S)N(c3ccccc3F)C1=O)OC(C)C2.
What is the InChIKey of (5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NZVCYNSBQCTHBV-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-11-7-12-9-17(25-2)13(10-18(12)26-11)8-15-19(24)23(20(27)22-15)16-6-4-3-5-14(16)21/h3-6,8-11H,7H2,1-2H3,(H,22,27)/b15-8-.
What are the key properties of (5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 384.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 46813859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).