(2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one

C14H25NO2S2 — CID 12062543

IUPAC(2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
SMILESCO[C@H](C(C)C)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C14H25NO2S2/c1-8(2)11-7-19-14(18)15(11)13(16)10(5)12(17-6)9(3)4/h8-12H,7H2,1-6H3/t10-,11-,12-/m1/s1
InChIKeyGWSISDLPNAKWIU-IJLUTSLNSA-N
MW303.49 g/mol
LogP3.18
Rot. Bonds5

About (2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one

(2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one (PubChem CID 12062543) has the molecular formula C14H25NO2S2 and a molecular weight of 303.49 g/mol. Its IUPAC name is (2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
PubChem CID12062543
Molecular FormulaC14H25NO2S2
Molecular Weight303.49 g/mol
Exact Mass303.13
IUPAC Name(2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
SMILESCO[C@H](C(C)C)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C14H25NO2S2/c1-8(2)11-7-19-14(18)15(11)13(16)10(5)12(17-6)9(3)4/h8-12H,7H2,1-6H3/t10-,11-,12-/m1/s1
InChIKeyGWSISDLPNAKWIU-IJLUTSLNSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The IUPAC name of (2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one (CID 12062543) is (2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one.
What is the SMILES notation for (2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The canonical SMILES for (2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one is CO[C@H](C(C)C)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C.
What is the InChIKey of (2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The InChIKey is GWSISDLPNAKWIU-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H25NO2S2/c1-8(2)11-7-19-14(18)15(11)13(16)10(5)12(17-6)9(3)4/h8-12H,7H2,1-6H3/t10-,11-,12-/m1/s1.
What are the key properties of (2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
(2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one has a molecular weight of 303.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methoxy-2,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one is sourced from PubChem (CID 12062543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).