3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one

C22H21N3O5S2 — CID 135065393

IUPAC3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=S)N[C@H](C(=O)N3CCOC3=O)[C@@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H21N3O5S2/c1-15-7-10-17(11-8-15)32(28,29)25-18(12-9-16-5-3-2-4-6-16)19(23-21(25)31)20(26)24-13-14-30-22(24)27/h2-12,18-19H,13-14H2,1H3,(H,23,31)/b12-9+/t18-,19-/m0/s1
InChIKeyFUMQQMFPNLCFSY-KSEZFFFOSA-N
MW471.56 g/mol
LogP2.30
Rot. Bonds5

About 3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one

3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 135065393) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one
PubChem CID135065393
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=S)N[C@H](C(=O)N3CCOC3=O)[C@@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H21N3O5S2/c1-15-7-10-17(11-8-15)32(28,29)25-18(12-9-16-5-3-2-4-6-16)19(23-21(25)31)20(26)24-13-14-30-22(24)27/h2-12,18-19H,13-14H2,1H3,(H,23,31)/b12-9+/t18-,19-/m0/s1
InChIKeyFUMQQMFPNLCFSY-KSEZFFFOSA-N
XLogP2.30
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
CID 16731482
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394
3-(4-methylcyclohex-3-ene-1-carbonyl)-1,3-oxazolidin-2-one;toluene
CID 144509444
(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
CID 51033124
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate
CID 134924612
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 170172684
3-[(E)-1-iodo-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 78210230
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
CID 134926258

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one (CID 135065393) is 3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=S)N[C@H](C(=O)N3CCOC3=O)[C@@H]2/C=C/c2ccccc2)cc1.
What is the InChIKey of 3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is FUMQQMFPNLCFSY-KSEZFFFOSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-15-7-10-17(11-8-15)32(28,29)25-18(12-9-16-5-3-2-4-6-16)19(23-21(25)31)20(26)24-13-14-30-22(24)27/h2-12,18-19H,13-14H2,1H3,(H,23,31)/b12-9+/t18-,19-/m0/s1.
What are the key properties of 3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one?
3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 471.56 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135065393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).