(5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H27NO3S2 — CID 126153184

IUPAC(5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc2ccc(OCC)c(C[C@@H]3SC(=S)N(CCc4ccccc4)C3=O)c2c1
InChIInChI=1S/C26H27NO3S2/c1-3-29-20-12-10-19-11-13-23(30-4-2)22(21(19)16-20)17-24-25(28)27(26(31)32-24)15-14-18-8-6-5-7-9-18/h5-13,16,24H,3-4,14-15,17H2,1-2H3/t24-/m0/s1
InChIKeyVLOBCABLBKDTMM-DEOSSOPVSA-N
MW465.64 g/mol
LogP5.65
Rot. Bonds9

About (5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126153184) has the molecular formula C26H27NO3S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is (5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126153184
Molecular FormulaC26H27NO3S2
Molecular Weight465.64 g/mol
Exact Mass465.14
IUPAC Name(5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc2ccc(OCC)c(C[C@@H]3SC(=S)N(CCc4ccccc4)C3=O)c2c1
InChIInChI=1S/C26H27NO3S2/c1-3-29-20-12-10-19-11-13-23(30-4-2)22(21(19)16-20)17-24-25(28)27(26(31)32-24)15-14-18-8-6-5-7-9-18/h5-13,16,24H,3-4,14-15,17H2,1-2H3/t24-/m0/s1
InChIKeyVLOBCABLBKDTMM-DEOSSOPVSA-N
XLogP5.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126168674
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280291
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18891991
(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155862
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155851
(5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150747
(5R)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126153870
2-[(5R)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 41282046
(5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126156047
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126166148
(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153714

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126153184) is (5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc2ccc(OCC)c(C[C@@H]3SC(=S)N(CCc4ccccc4)C3=O)c2c1.
What is the InChIKey of (5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VLOBCABLBKDTMM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27NO3S2/c1-3-29-20-12-10-19-11-13-23(30-4-2)22(21(19)16-20)17-24-25(28)27(26(31)32-24)15-14-18-8-6-5-7-9-18/h5-13,16,24H,3-4,14-15,17H2,1-2H3/t24-/m0/s1.
What are the key properties of (5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 465.64 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126153184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).