1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one

C22H25NO2S2 — CID 22838228

IUPAC1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one
SMILESCc1ccc(C[C@@H]2CSC(=S)N2C(=O)CC(C)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO2S2/c1-16-8-10-18(11-9-16)13-20-15-27-22(26)23(20)21(24)12-17(2)25-14-19-6-4-3-5-7-19/h3-11,17,20H,12-15H2,1-2H3/t17?,20-/m1/s1
InChIKeyVRGOPCOQXFKGQS-UUSAFJCLSA-N
MW399.58 g/mol
LogP4.76
Rot. Bonds7

About 1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one

1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one (PubChem CID 22838228) has the molecular formula C22H25NO2S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one
PubChem CID22838228
Molecular FormulaC22H25NO2S2
Molecular Weight399.58 g/mol
Exact Mass399.13
IUPAC Name1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one
SMILESCc1ccc(C[C@@H]2CSC(=S)N2C(=O)CC(C)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO2S2/c1-16-8-10-18(11-9-16)13-20-15-27-22(26)23(20)21(24)12-17(2)25-14-19-6-4-3-5-7-19/h3-11,17,20H,12-15H2,1-2H3/t17?,20-/m1/s1
InChIKeyVRGOPCOQXFKGQS-UUSAFJCLSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.76
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 1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one?
The IUPAC name of 1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one (CID 22838228) is 1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one.
What is the SMILES notation for 1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one?
The canonical SMILES for 1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one is Cc1ccc(C[C@@H]2CSC(=S)N2C(=O)CC(C)OCc2ccccc2)cc1.
What is the InChIKey of 1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one?
The InChIKey is VRGOPCOQXFKGQS-UUSAFJCLSA-N. The full InChI is InChI=1S/C22H25NO2S2/c1-16-8-10-18(11-9-16)13-20-15-27-22(26)23(20)21(24)12-17(2)25-14-19-6-4-3-5-7-19/h3-11,17,20H,12-15H2,1-2H3/t17?,20-/m1/s1.
What are the key properties of 1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one?
1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one has a molecular weight of 399.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one is sourced from PubChem (CID 22838228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).