2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

C14H13ClN2O4S — CID 90643017

IUPAC2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)N(C)C1=S
InChIInChI=1S/C14H13ClN2O4S/c1-16-10(13(20)17(2)14(16)22)6-8-3-4-11(9(15)5-8)21-7-12(18)19/h3-6H,7H2,1-2H3,(H,18,19)/b10-6+
InChIKeyITVHZEKMHZWBAY-UXBLZVDNSA-N
MW340.79 g/mol
LogP1.83
Rot. Bonds4

About 2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 90643017) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID90643017
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)N(C)C1=S
InChIInChI=1S/C14H13ClN2O4S/c1-16-10(13(20)17(2)14(16)22)6-8-3-4-11(9(15)5-8)21-7-12(18)19/h3-6H,7H2,1-2H3,(H,18,19)/b10-6+
InChIKeyITVHZEKMHZWBAY-UXBLZVDNSA-N
XLogP1.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 51.83
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

2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 126037061
(5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126052355
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213
2-[2-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1335970
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 1020666
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126049927
(5Z)-5-[[3-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1025793
2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2162027
(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6167247
2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid
CID 154093782
2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126202027

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (CID 90643017) is 2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is CN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)N(C)C1=S.
What is the InChIKey of 2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is ITVHZEKMHZWBAY-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-16-10(13(20)17(2)14(16)22)6-8-3-4-11(9(15)5-8)21-7-12(18)19/h3-6H,7H2,1-2H3,(H,18,19)/b10-6+.
What are the key properties of 2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 340.79 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 90643017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).