(4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C23H29NO3S2 — CID 10094305

IUPAC(4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C=C1SCCCS1)C1CCCCC1
InChIInChI=1S/C23H29NO3S2/c1-16-21(18-11-6-3-7-12-18)27-23(26)24(16)22(25)19(17-9-4-2-5-10-17)15-20-28-13-8-14-29-20/h3,6-7,11-12,15-17,19,21H,2,4-5,8-10,13-14H2,1H3/t16-,19+,21-/m1/s1
InChIKeyGFSRQIBNCFOFET-LKUPVBHCSA-N
MW431.62 g/mol
LogP6.00
Rot. Bonds4

About (4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 10094305) has the molecular formula C23H29NO3S2 and a molecular weight of 431.62 g/mol. Its IUPAC name is (4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID10094305
Molecular FormulaC23H29NO3S2
Molecular Weight431.62 g/mol
Exact Mass431.16
IUPAC Name(4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C=C1SCCCS1)C1CCCCC1
InChIInChI=1S/C23H29NO3S2/c1-16-21(18-11-6-3-7-12-18)27-23(26)24(16)22(25)19(17-9-4-2-5-10-17)15-20-28-13-8-14-29-20/h3,6-7,11-12,15-17,19,21H,2,4-5,8-10,13-14H2,1H3/t16-,19+,21-/m1/s1
InChIKeyGFSRQIBNCFOFET-LKUPVBHCSA-N
XLogP6.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 10094305) is (4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C=C1SCCCS1)C1CCCCC1.
What is the InChIKey of (4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is GFSRQIBNCFOFET-LKUPVBHCSA-N. The full InChI is InChI=1S/C23H29NO3S2/c1-16-21(18-11-6-3-7-12-18)27-23(26)24(16)22(25)19(17-9-4-2-5-10-17)15-20-28-13-8-14-29-20/h3,6-7,11-12,15-17,19,21H,2,4-5,8-10,13-14H2,1H3/t16-,19+,21-/m1/s1.
What are the key properties of (4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 431.62 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R)-2-cyclohexyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10094305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).