1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one

C20H21NOS2 — CID 87466806

IUPAC1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H21NOS2/c22-19(13-7-12-16-8-3-1-4-9-16)21-18(15-24-20(21)23)14-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1
InChIKeyPAFVKDRJXASKEG-SFHVURJKSA-N
MW355.53 g/mol
LogP4.48
Rot. Bonds6

About 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one

1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one (PubChem CID 87466806) has the molecular formula C20H21NOS2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
PubChem CID87466806
Molecular FormulaC20H21NOS2
Molecular Weight355.53 g/mol
Exact Mass355.11
IUPAC Name1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H21NOS2/c22-19(13-7-12-16-8-3-1-4-9-16)21-18(15-24-20(21)23)14-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1
InChIKeyPAFVKDRJXASKEG-SFHVURJKSA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
CID 122542266
(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154098054
(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154339650
(4S)-4-benzyl-3-(4-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 10592004
(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one;sulfane
CID 159948001
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
CID 89089425
(4R)-4-benzyl-3-(6-phenylhexanoyl)-1,3-oxazolidin-2-one
CID 70251380
(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one
CID 135054585
(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one
CID 123817498
[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate
CID 25001339
1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone
CID 131844966
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one
CID 135019859

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one (CID 87466806) is 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one?
The InChIKey is PAFVKDRJXASKEG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NOS2/c22-19(13-7-12-16-8-3-1-4-9-16)21-18(15-24-20(21)23)14-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1.
What are the key properties of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one?
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one has a molecular weight of 355.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 87466806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).