(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C29H30N2O3S2 — CID 126348789

IUPAC(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccc(N(CC)CC)cc3OCc3ccccc3)SC2=S)cc1
InChIInChI=1S/C29H30N2O3S2/c1-4-30(5-2)24-13-12-22(26(19-24)34-20-21-10-8-7-9-11-21)18-27-28(32)31(29(35)36-27)23-14-16-25(17-15-23)33-6-3/h7-19H,4-6,20H2,1-3H3/b27-18+
InChIKeyGHRUYWYLBUQMIO-OVVQPSECSA-N
MW518.70 g/mol
LogP6.92
Rot. Bonds10

About (5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126348789) has the molecular formula C29H30N2O3S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is (5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126348789
Molecular FormulaC29H30N2O3S2
Molecular Weight518.70 g/mol
Exact Mass518.17
IUPAC Name(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccc(N(CC)CC)cc3OCc3ccccc3)SC2=S)cc1
InChIInChI=1S/C29H30N2O3S2/c1-4-30(5-2)24-13-12-22(26(19-24)34-20-21-10-8-7-9-11-21)18-27-28(32)31(29(35)36-27)23-14-16-25(17-15-23)33-6-3/h7-19H,4-6,20H2,1-3H3/b27-18+
InChIKeyGHRUYWYLBUQMIO-OVVQPSECSA-N
XLogP6.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336531
5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3311010
(5E)-3-(4-ethoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522903
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6384490
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338691
(5Z)-5-[(2,5-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134108785
(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297427
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6288905
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124666000
2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 7559681
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345729

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126348789) is (5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3ccc(N(CC)CC)cc3OCc3ccccc3)SC2=S)cc1.
What is the InChIKey of (5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GHRUYWYLBUQMIO-OVVQPSECSA-N. The full InChI is InChI=1S/C29H30N2O3S2/c1-4-30(5-2)24-13-12-22(26(19-24)34-20-21-10-8-7-9-11-21)18-27-28(32)31(29(35)36-27)23-14-16-25(17-15-23)33-6-3/h7-19H,4-6,20H2,1-3H3/b27-18+.
What are the key properties of (5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 518.70 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126348789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).