1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione

C20H18ClN3O4S — CID 177498630

IUPAC1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)N(/N=C/c3ccc(Cl)cc3)C2=S)cc1OC
InChIInChI=1S/C20H18ClN3O4S/c1-27-16-8-5-13(11-17(16)28-2)9-10-23-18(25)19(26)24(20(23)29)22-12-14-3-6-15(21)7-4-14/h3-8,11-12H,9-10H2,1-2H3/b22-12+
InChIKeyKCHMRMJNORRAFU-WSDLNYQXSA-N
MW431.90 g/mol
LogP2.89
Rot. Bonds7

About 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione

1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione (PubChem CID 177498630) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione.

Molecular Properties

Compound Name1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione
PubChem CID177498630
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)N(/N=C/c3ccc(Cl)cc3)C2=S)cc1OC
InChIInChI=1S/C20H18ClN3O4S/c1-27-16-8-5-13(11-17(16)28-2)9-10-23-18(25)19(26)24(20(23)29)22-12-14-3-6-15(21)7-4-14/h3-8,11-12H,9-10H2,1-2H3/b22-12+
InChIKeyKCHMRMJNORRAFU-WSDLNYQXSA-N
XLogP2.89
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione?
The IUPAC name of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione (CID 177498630) is 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione.
What is the SMILES notation for 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione?
The canonical SMILES for 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione is COc1ccc(CCN2C(=O)C(=O)N(/N=C/c3ccc(Cl)cc3)C2=S)cc1OC.
What is the InChIKey of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione?
The InChIKey is KCHMRMJNORRAFU-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-27-16-8-5-13(11-17(16)28-2)9-10-23-18(25)19(26)24(20(23)29)22-12-14-3-6-15(21)7-4-14/h3-8,11-12H,9-10H2,1-2H3/b22-12+.
What are the key properties of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione?
1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione has a molecular weight of 431.90 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione is sourced from PubChem (CID 177498630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).