(5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H23NO3S — CID 59099662

IUPAC(5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC/C(=C/c1cc(C)cc(C)c1)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C27H23NO3S/c1-17-12-18(2)14-21(13-17)15-19(3)22-6-10-24(11-7-22)31-23-8-4-20(5-9-23)16-25-26(29)28-27(30)32-25/h4-16H,1-3H3,(H,28,29,30)/b19-15-,25-16-
InChIKeyNDBHRVPKWRUSPD-IKABZABLSA-N
MW441.55 g/mol
LogP6.98
Rot. Bonds5

About (5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 59099662) has the molecular formula C27H23NO3S and a molecular weight of 441.55 g/mol. Its IUPAC name is (5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID59099662
Molecular FormulaC27H23NO3S
Molecular Weight441.55 g/mol
Exact Mass441.14
IUPAC Name(5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC/C(=C/c1cc(C)cc(C)c1)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C27H23NO3S/c1-17-12-18(2)14-21(13-17)15-19(3)22-6-10-24(11-7-22)31-23-8-4-20(5-9-23)16-25-26(29)28-27(30)32-25/h4-16H,1-3H3,(H,28,29,30)/b19-15-,25-16-
InChIKeyNDBHRVPKWRUSPD-IKABZABLSA-N
XLogP6.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[4-(4-phenoxyphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168664662
N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-methyl-N-(4-methylbenzoyl)benzamide
CID 175547869
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate
CID 87236565
(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277908
2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10453469
5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74403639
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
methyl 2-amino-3-[2-amino-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 87407503
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)benzenesulfonamide
CID 59039014

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 59099662) is (5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is C/C(=C/c1cc(C)cc(C)c1)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1.
What is the InChIKey of (5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NDBHRVPKWRUSPD-IKABZABLSA-N. The full InChI is InChI=1S/C27H23NO3S/c1-17-12-18(2)14-21(13-17)15-19(3)22-6-10-24(11-7-22)31-23-8-4-20(5-9-23)16-25-26(29)28-27(30)32-25/h4-16H,1-3H3,(H,28,29,30)/b19-15-,25-16-.
What are the key properties of (5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.55 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59099662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).