(5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione

C33H36N2O3S — CID 10196390

IUPAC(5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(CCc3ccccn3)C2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H36N2O3S/c1-21-17-26-27(33(4,5)14-13-32(26,2)3)20-24(21)25-18-22(10-11-28(25)38-6)19-29-30(36)35(31(37)39-29)16-12-23-9-7-8-15-34-23/h7-11,15,17-20H,12-14,16H2,1-6H3/b29-19-
InChIKeyCKOFEZLNKCDJAE-CEUNXORHSA-N
MW540.73 g/mol
LogP7.69
Rot. Bonds6

About (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 10196390) has the molecular formula C33H36N2O3S and a molecular weight of 540.73 g/mol. Its IUPAC name is (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID10196390
Molecular FormulaC33H36N2O3S
Molecular Weight540.73 g/mol
Exact Mass540.24
IUPAC Name(5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(CCc3ccccn3)C2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H36N2O3S/c1-21-17-26-27(33(4,5)14-13-32(26,2)3)20-24(21)25-18-22(10-11-28(25)38-6)19-29-30(36)35(31(37)39-29)16-12-23-9-7-8-15-34-23/h7-11,15,17-20H,12-14,16H2,1-6H3/b29-19-
InChIKeyCKOFEZLNKCDJAE-CEUNXORHSA-N
XLogP7.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126013596
(5Z)-5-[(4-methoxy-3,5-dimethylphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126013656
(5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 44613026
(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126109329
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1235603
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126133888
methyl 2-[2-bromo-4-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126218696
(5Z)-5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 22268310
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126013646
(5Z)-3-(2-phenylethyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126014629
3-(2-aminoethyl)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 77055560
2-[(5Z)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 158817313

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione (CID 10196390) is (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2\SC(=O)N(CCc3ccccn3)C2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is CKOFEZLNKCDJAE-CEUNXORHSA-N. The full InChI is InChI=1S/C33H36N2O3S/c1-21-17-26-27(33(4,5)14-13-32(26,2)3)20-24(21)25-18-22(10-11-28(25)38-6)19-29-30(36)35(31(37)39-29)16-12-23-9-7-8-15-34-23/h7-11,15,17-20H,12-14,16H2,1-6H3/b29-19-.
What are the key properties of (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 540.73 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10196390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).