(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C25H24N2O3S — CID 126049522

IUPAC(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc2ccc(OCC)c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)c2c1
InChIInChI=1S/C25H24N2O3S/c1-4-29-19-13-11-17-12-14-23(30-5-2)21(20(17)15-19)16-22-24(28)27(25(31)26(22)3)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3/b22-16-
InChIKeyZJOUFKCANGXOBA-JWGURIENSA-N
MW432.55 g/mol
LogP5.24
Rot. Bonds6

About (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126049522) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126049522
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc2ccc(OCC)c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)c2c1
InChIInChI=1S/C25H24N2O3S/c1-4-29-19-13-11-17-12-14-23(30-5-2)21(20(17)15-19)16-22-24(28)27(25(31)26(22)3)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3/b22-16-
InChIKeyZJOUFKCANGXOBA-JWGURIENSA-N
XLogP5.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
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)-5-[(2,4-diethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040120
(5Z)-5-[(2-ethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126056705
(5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126043004
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2180414
3-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1312699
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5085457
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1291330
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047186
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126044239
(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048609
5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2940043
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280291

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126049522) is (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc2ccc(OCC)c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)c2c1.
What is the InChIKey of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZJOUFKCANGXOBA-JWGURIENSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-4-29-19-13-11-17-12-14-23(30-5-2)21(20(17)15-19)16-22-24(28)27(25(31)26(22)3)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3/b22-16-.
What are the key properties of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 432.55 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126049522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).