2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile

C13H10ClN3O3S — CID 6041870

IUPAC2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile
SMILESCOc1c(Cl)cc(/C=C2/NC(=S)NC2=O)cc1OCC#N
InChIInChI=1S/C13H10ClN3O3S/c1-19-11-8(14)4-7(6-10(11)20-3-2-15)5-9-12(18)17-13(21)16-9/h4-6H,3H2,1H3,(H2,16,17,18,21)/b9-5+
InChIKeyKYZONHBHPQALHK-WEVVVXLNSA-N
MW323.76 g/mol
LogP1.60
Rot. Bonds4

About 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile

2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 6041870) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile
PubChem CID6041870
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile
SMILESCOc1c(Cl)cc(/C=C2/NC(=S)NC2=O)cc1OCC#N
InChIInChI=1S/C13H10ClN3O3S/c1-19-11-8(14)4-7(6-10(11)20-3-2-15)5-9-12(18)17-13(21)16-9/h4-6H,3H2,1H3,(H2,16,17,18,21)/b9-5+
InChIKeyKYZONHBHPQALHK-WEVVVXLNSA-N
XLogP1.60
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile with MolForge

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Related Compounds

(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2164881
2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 7028523
5-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 19579529
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2415326
5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2853863
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7911572
5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2278269
5-[[3-chloro-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2266417
2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 50871453
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 872597
(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 21215971

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile (CID 6041870) is 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile is COc1c(Cl)cc(/C=C2/NC(=S)NC2=O)cc1OCC#N.
What is the InChIKey of 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is KYZONHBHPQALHK-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c1-19-11-8(14)4-7(6-10(11)20-3-2-15)5-9-12(18)17-13(21)16-9/h4-6H,3H2,1H3,(H2,16,17,18,21)/b9-5+.
What are the key properties of 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 323.76 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 6041870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).