(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

C31H26N2O3S — CID 6315055

IUPAC(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N/c1cccc2ccccc12
InChIInChI=1S/C31H26N2O3S/c1-3-18-33-30(34)29(37-31(33)32-26-15-9-13-24-12-7-8-14-25(24)26)20-23-16-17-27(28(19-23)35-2)36-21-22-10-5-4-6-11-22/h3-17,19-20H,1,18,21H2,2H3/b29-20-,32-31+
InChIKeyXJHRZCQVIXSUMP-VLZDVZDVSA-N
MW506.63 g/mol
LogP7.22
Rot. Bonds8

About (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 6315055) has the molecular formula C31H26N2O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID6315055
Molecular FormulaC31H26N2O3S
Molecular Weight506.63 g/mol
Exact Mass506.17
IUPAC Name(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N/c1cccc2ccccc12
InChIInChI=1S/C31H26N2O3S/c1-3-18-33-30(34)29(37-31(33)32-26-15-9-13-24-12-7-8-14-25(24)26)20-23-16-17-27(28(19-23)35-2)36-21-22-10-5-4-6-11-22/h3-17,19-20H,1,18,21H2,2H3/b29-20-,32-31+
InChIKeyXJHRZCQVIXSUMP-VLZDVZDVSA-N
XLogP7.22
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157066
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2274033
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376471
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842861
(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18844915
4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157148
2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429613
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845416
N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
CID 3401481
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126082051
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354697
3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde
CID 2871917

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 6315055) is (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N/c1cccc2ccccc12.
What is the InChIKey of (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is XJHRZCQVIXSUMP-VLZDVZDVSA-N. The full InChI is InChI=1S/C31H26N2O3S/c1-3-18-33-30(34)29(37-31(33)32-26-15-9-13-24-12-7-8-14-25(24)26)20-23-16-17-27(28(19-23)35-2)36-21-22-10-5-4-6-11-22/h3-17,19-20H,1,18,21H2,2H3/b29-20-,32-31+.
What are the key properties of (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 506.63 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 6315055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).