2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid

C15H15ClN2O5S — CID 126037061

IUPAC2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C15H15ClN2O5S/c1-17-10(14(21)18(2)15(17)24)5-8-4-9(16)13(11(6-8)22-3)23-7-12(19)20/h4-6H,7H2,1-3H3,(H,19,20)/b10-5-
InChIKeyGXDOYMWALWTIOV-YHYXMXQVSA-N
MW370.81 g/mol
LogP1.84
Rot. Bonds5

About 2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid

2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126037061) has the molecular formula C15H15ClN2O5S and a molecular weight of 370.81 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid
PubChem CID126037061
Molecular FormulaC15H15ClN2O5S
Molecular Weight370.81 g/mol
Exact Mass370.04
IUPAC Name2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C15H15ClN2O5S/c1-17-10(14(21)18(2)15(17)24)5-8-4-9(16)13(11(6-8)22-3)23-7-12(19)20/h4-6H,7H2,1-3H3,(H,19,20)/b10-5-
InChIKeyGXDOYMWALWTIOV-YHYXMXQVSA-N
XLogP1.84
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 90643017
5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1286183
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126037191
2-[2-chloro-4-[(Z)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 6518927
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2933413
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2180925
2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 73253800
(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126056364
2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 124604684
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213
(5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 99899328

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid (CID 126037061) is 2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid is COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is GXDOYMWALWTIOV-YHYXMXQVSA-N. The full InChI is InChI=1S/C15H15ClN2O5S/c1-17-10(14(21)18(2)15(17)24)5-8-4-9(16)13(11(6-8)22-3)23-7-12(19)20/h4-6H,7H2,1-3H3,(H,19,20)/b10-5-.
What are the key properties of 2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid?
2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 370.81 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126037061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).