methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate

C29H23ClFN3O4S — CID 175975915

IUPACmethyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N3C(=S4C=CCO4)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)c(F)c2)cc1
InChIInChI=1S/C29H23ClFN3O4S/c1-29(2)27(36)33(22-11-9-21(17-32)23(30)16-22)28(39-14-4-13-38-39)34(29)25-12-10-20(15-24(25)31)18-5-7-19(8-6-18)26(35)37-3/h4-12,14-16H,13H2,1-3H3
InChIKeyIUUCVHOERXMZQQ-UHFFFAOYSA-N
MW564.04 g/mol
LogP6.25
Rot. Bonds4

About methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate

methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate (PubChem CID 175975915) has the molecular formula C29H23ClFN3O4S and a molecular weight of 564.04 g/mol. Its IUPAC name is methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate
PubChem CID175975915
Molecular FormulaC29H23ClFN3O4S
Molecular Weight564.04 g/mol
Exact Mass563.11
IUPAC Namemethyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N3C(=S4C=CCO4)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)c(F)c2)cc1
InChIInChI=1S/C29H23ClFN3O4S/c1-29(2)27(36)33(22-11-9-21(17-32)23(30)16-22)28(39-14-4-13-38-39)34(29)25-12-10-20(15-24(25)31)18-5-7-19(8-6-18)26(35)37-3/h4-12,14-16H,13H2,1-3H3
InChIKeyIUUCVHOERXMZQQ-UHFFFAOYSA-N
XLogP6.25
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.04
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate with MolForge

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Related Compounds

2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate
CID 176914282
2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118884111
2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate
CID 176914307
2-chloro-4-[4,4-dimethyl-5-oxo-3-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 170669690
2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate
CID 176914278
2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
CID 11496454
4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163986553
methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate
CID 58553138
N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide
CID 148894321
2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
CID 11613666
methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 22730271
2-methoxyethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 146478878

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate?
The IUPAC name of methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate (CID 175975915) is methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate?
The canonical SMILES for methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate is COC(=O)c1ccc(-c2ccc(N3C(=S4C=CCO4)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)c(F)c2)cc1.
What is the InChIKey of methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate?
The InChIKey is IUUCVHOERXMZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O4S/c1-29(2)27(36)33(22-11-9-21(17-32)23(30)16-22)28(39-14-4-13-38-39)34(29)25-12-10-20(15-24(25)31)18-5-7-19(8-6-18)26(35)37-3/h4-12,14-16H,13H2,1-3H3.
What are the key properties of methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate?
methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate has a molecular weight of 564.04 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate is sourced from PubChem (CID 175975915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).