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

C20H20BrNO2S2 — CID 135019859

IUPAC(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one
SMILESC[C@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO2S2/c1-13(18(23)15-7-9-16(21)10-8-15)19(24)22-17(12-26-20(22)25)11-14-5-3-2-4-6-14/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17-,18-/m0/s1
InChIKeyPGJJKLFBSSWEPT-KKXDTOCCSA-N
MW450.42 g/mol
LogP4.59
Rot. Bonds5

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

(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one (PubChem CID 135019859) has the molecular formula C20H20BrNO2S2 and a molecular weight of 450.42 g/mol. Its IUPAC name is (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one
PubChem CID135019859
Molecular FormulaC20H20BrNO2S2
Molecular Weight450.42 g/mol
Exact Mass449.01
IUPAC Name(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one
SMILESC[C@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO2S2/c1-13(18(23)15-7-9-16(21)10-8-15)19(24)22-17(12-26-20(22)25)11-14-5-3-2-4-6-14/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17-,18-/m0/s1
InChIKeyPGJJKLFBSSWEPT-KKXDTOCCSA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one
CID 135054585
(E,2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 135054581
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpentan-1-one;propanal
CID 165019357
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one;sulfane
CID 159948001
4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 68773458
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
CID 122542266
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
CID 87466806
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
CID 89089425
(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
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one
CID 11410741

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one (CID 135019859) is (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one is C[C@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one?
The InChIKey is PGJJKLFBSSWEPT-KKXDTOCCSA-N. The full InChI is InChI=1S/C20H20BrNO2S2/c1-13(18(23)15-7-9-16(21)10-8-15)19(24)22-17(12-26-20(22)25)11-14-5-3-2-4-6-14/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17-,18-/m0/s1.
What are the key properties of (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one?
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one has a molecular weight of 450.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 135019859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).