3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H24N2O2S2 — CID 4174073

IUPAC3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(N2C(=O)C(=Cc3ccccc3OCc3cccc4ccccc34)SC2=S)cc1
InChIInChI=1S/C29H24N2O2S2/c1-30(2)23-14-16-24(17-15-23)31-28(32)27(35-29(31)34)18-21-9-4-6-13-26(21)33-19-22-11-7-10-20-8-3-5-12-25(20)22/h3-18H,19H2,1-2H3
InChIKeyOPJRFBIFOBDQOQ-UHFFFAOYSA-N
MW496.66 g/mol
LogP6.89
Rot. Bonds6

About 3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4174073) has the molecular formula C29H24N2O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4174073
Molecular FormulaC29H24N2O2S2
Molecular Weight496.66 g/mol
Exact Mass496.13
IUPAC Name3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(N2C(=O)C(=Cc3ccccc3OCc3cccc4ccccc34)SC2=S)cc1
InChIInChI=1S/C29H24N2O2S2/c1-30(2)23-14-16-24(17-15-23)31-28(32)27(35-29(31)34)18-21-9-4-6-13-26(21)33-19-22-11-7-10-20-8-3-5-12-25(20)22/h3-18H,19H2,1-2H3
InChIKeyOPJRFBIFOBDQOQ-UHFFFAOYSA-N
XLogP6.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(4-methoxyphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871893
(5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871957
(5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355269
(5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357800
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719673
(5E)-3-(2,4-dichlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333010
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334892
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719747
5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891120
2-[2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126333164
(5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126337655
(5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126025526

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4174073) is 3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(N2C(=O)C(=Cc3ccccc3OCc3cccc4ccccc34)SC2=S)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OPJRFBIFOBDQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2S2/c1-30(2)23-14-16-24(17-15-23)31-28(32)27(35-29(31)34)18-21-9-4-6-13-26(21)33-19-22-11-7-10-20-8-3-5-12-25(20)22/h3-18H,19H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 496.66 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4174073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).