(5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C21H21ClN2O3S — CID 9342755

IUPAC(5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)N(c3ccc(Cl)cc3C)C2=O)ccc1OC(C)C
InChIInChI=1S/C21H21ClN2O3S/c1-12(2)27-18-8-5-14(11-19(18)26-4)10-16-20(25)24(21(28)23-16)17-7-6-15(22)9-13(17)3/h5-12H,1-4H3,(H,23,28)/b16-10-
InChIKeyVXSDCWXUEVDSRR-YBEGLDIGSA-N
MW416.93 g/mol
LogP4.71
Rot. Bonds5

About (5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 9342755) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is (5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID9342755
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name(5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)N(c3ccc(Cl)cc3C)C2=O)ccc1OC(C)C
InChIInChI=1S/C21H21ClN2O3S/c1-12(2)27-18-8-5-14(11-19(18)26-4)10-16-20(25)24(21(28)23-16)17-7-6-15(22)9-13(17)3/h5-12H,1-4H3,(H,23,28)/b16-10-
InChIKeyVXSDCWXUEVDSRR-YBEGLDIGSA-N
XLogP4.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.71
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)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 29108775
2-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9342749
(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 29108792
(5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 29108764
(5Z)-3-(4-chloro-2-methylphenyl)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342775
(5Z)-3-(4-chloro-2-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342719
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152696
(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126082165
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248584
(5E)-1-(2-methoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126175022
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546445
(5Z)-3-ethyl-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5411340

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 9342755) is (5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2\NC(=S)N(c3ccc(Cl)cc3C)C2=O)ccc1OC(C)C.
What is the InChIKey of (5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VXSDCWXUEVDSRR-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-12(2)27-18-8-5-14(11-19(18)26-4)10-16-20(25)24(21(28)23-16)17-7-6-15(22)9-13(17)3/h5-12H,1-4H3,(H,23,28)/b16-10-.
What are the key properties of (5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 416.93 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 9342755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).