methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate

C22H19ClF2N2O4S — CID 138732790

IUPACmethyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate
SMILESCOC(=O)c1cc(C(CO)N2C(=O)[C@](c3cc(F)cc(F)c3)(C3CC3)NC2=S)ccc1Cl
InChIInChI=1S/C22H19ClF2N2O4S/c1-31-19(29)16-6-11(2-5-17(16)23)18(10-28)27-20(30)22(12-3-4-12,26-21(27)32)13-7-14(24)9-15(25)8-13/h2,5-9,12,18,28H,3-4,10H2,1H3,(H,26,32)/t18?,22-/m1/s1
InChIKeyBCZKTPZKEZOQOM-LMNIDFBRSA-N
MW480.92 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate

methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate (PubChem CID 138732790) has the molecular formula C22H19ClF2N2O4S and a molecular weight of 480.92 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate
PubChem CID138732790
Molecular FormulaC22H19ClF2N2O4S
Molecular Weight480.92 g/mol
Exact Mass480.07
IUPAC Namemethyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate
SMILESCOC(=O)c1cc(C(CO)N2C(=O)[C@](c3cc(F)cc(F)c3)(C3CC3)NC2=S)ccc1Cl
InChIInChI=1S/C22H19ClF2N2O4S/c1-31-19(29)16-6-11(2-5-17(16)23)18(10-28)27-20(30)22(12-3-4-12,26-21(27)32)13-7-14(24)9-15(25)8-13/h2,5-9,12,18,28H,3-4,10H2,1H3,(H,26,32)/t18?,22-/m1/s1
InChIKeyBCZKTPZKEZOQOM-LMNIDFBRSA-N
XLogP3.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(1R)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;hydrochloride
CID 133268754
methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;hydrochloride
CID 91825956
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate
CID 55556134
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845
methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 26002299
methyl 2-chloro-5-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]benzoate
CID 37230634
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8576444
(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid
CID 164891137

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate (CID 138732790) is methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate is COC(=O)c1cc(C(CO)N2C(=O)[C@](c3cc(F)cc(F)c3)(C3CC3)NC2=S)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate?
The InChIKey is BCZKTPZKEZOQOM-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H19ClF2N2O4S/c1-31-19(29)16-6-11(2-5-17(16)23)18(10-28)27-20(30)22(12-3-4-12,26-21(27)32)13-7-14(24)9-15(25)8-13/h2,5-9,12,18,28H,3-4,10H2,1H3,(H,26,32)/t18?,22-/m1/s1.
What are the key properties of methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate?
methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate has a molecular weight of 480.92 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate is sourced from PubChem (CID 138732790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).