(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C25H23NO3S — CID 124546374

IUPAC(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C25H23NO3S/c1-3-17(2)29-21-13-11-18(12-14-21)15-23-24(27)26(25(28)30-23)16-20-9-6-8-19-7-4-5-10-22(19)20/h4-15,17H,3,16H2,1-2H3/b23-15-/t17-/m0/s1
InChIKeyPCZHBAZAZMYIDD-XYLCRUHJSA-N
MW417.53 g/mol
LogP6.25
Rot. Bonds6

About (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124546374) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124546374
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C25H23NO3S/c1-3-17(2)29-21-13-11-18(12-14-21)15-23-24(27)26(25(28)30-23)16-20-9-6-8-19-7-4-5-10-22(19)20/h4-15,17H,3,16H2,1-2H3/b23-15-/t17-/m0/s1
InChIKeyPCZHBAZAZMYIDD-XYLCRUHJSA-N
XLogP6.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377256
5-[(4-methylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 3486613
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124546358
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124546401
(5E)-3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126100864
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376666
2-[(5E)-5-[(4-butan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 18773279
(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376606
(5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376677
(5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601
2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126236241
propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642137

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 124546374) is (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is PCZHBAZAZMYIDD-XYLCRUHJSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-3-17(2)29-21-13-11-18(12-14-21)15-23-24(27)26(25(28)30-23)16-20-9-6-8-19-7-4-5-10-22(19)20/h4-15,17H,3,16H2,1-2H3/b23-15-/t17-/m0/s1.
What are the key properties of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 417.53 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124546374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).