(5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione

C27H19BrClNO3S — CID 126147705

IUPAC(5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@@H](Cc2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C27H19BrClNO3S/c28-23-14-17(15-25-26(31)30(27(32)34-25)21-11-9-20(29)10-12-21)8-13-24(23)33-16-19-6-3-5-18-4-1-2-7-22(18)19/h1-14,25H,15-16H2/t25-/m0/s1
InChIKeyJQHFDBUEKWWTFJ-VWLOTQADSA-N
MW552.88 g/mol
LogP7.65
Rot. Bonds6

About (5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126147705) has the molecular formula C27H19BrClNO3S and a molecular weight of 552.88 g/mol. Its IUPAC name is (5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126147705
Molecular FormulaC27H19BrClNO3S
Molecular Weight552.88 g/mol
Exact Mass551.00
IUPAC Name(5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@@H](Cc2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C27H19BrClNO3S/c28-23-14-17(15-25-26(31)30(27(32)34-25)21-11-9-20(29)10-12-21)8-13-24(23)33-16-19-6-3-5-18-4-1-2-7-22(18)19/h1-14,25H,15-16H2/t25-/m0/s1
InChIKeyJQHFDBUEKWWTFJ-VWLOTQADSA-N
XLogP7.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.88
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-(4-chlorophenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126149236
(5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153943
(5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126146037
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]naphthalene
CID 63534211
(5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150745
(5S)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126169022
3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride
CID 91683499
(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126194356
(5R)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126169021
(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126149137
2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile
CID 126149445
1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3303347

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126147705) is (5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is O=C1S[C@@H](Cc2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is JQHFDBUEKWWTFJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H19BrClNO3S/c28-23-14-17(15-25-26(31)30(27(32)34-25)21-11-9-20(29)10-12-21)8-13-24(23)33-16-19-6-3-5-18-4-1-2-7-22(18)19/h1-14,25H,15-16H2/t25-/m0/s1.
What are the key properties of (5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
(5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 552.88 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126147705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).