(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H22ClNO4S2 — CID 126155995

IUPAC(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)[C@@H](Cc2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S
InChIInChI=1S/C21H22ClNO4S2/c1-25-10-9-23-20(24)19(29-21(23)28)12-14-7-8-17(18(11-14)26-2)27-13-15-5-3-4-6-16(15)22/h3-8,11,19H,9-10,12-13H2,1-2H3/t19-/m1/s1
InChIKeyOLTLLYGAAXNFOA-LJQANCHMSA-N
MW452.00 g/mol
LogP4.35
Rot. Bonds9

About (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126155995) has the molecular formula C21H22ClNO4S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126155995
Molecular FormulaC21H22ClNO4S2
Molecular Weight452.00 g/mol
Exact Mass451.07
IUPAC Name(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)[C@@H](Cc2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S
InChIInChI=1S/C21H22ClNO4S2/c1-25-10-9-23-20(24)19(29-21(23)28)12-14-7-8-17(18(11-14)26-2)27-13-15-5-3-4-6-16(15)22/h3-8,11,19H,9-10,12-13H2,1-2H3/t19-/m1/s1
InChIKeyOLTLLYGAAXNFOA-LJQANCHMSA-N
XLogP4.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155603
(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126151649
(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126149103
(5R)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126146906
(5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126168926
(5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126156047
(5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126152090
(5S)-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150028
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155851
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110927
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912896
(5S)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126169022

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126155995) is (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)[C@@H](Cc2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S.
What is the InChIKey of (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OLTLLYGAAXNFOA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22ClNO4S2/c1-25-10-9-23-20(24)19(29-21(23)28)12-14-7-8-17(18(11-14)26-2)27-13-15-5-3-4-6-16(15)22/h3-8,11,19H,9-10,12-13H2,1-2H3/t19-/m1/s1.
What are the key properties of (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.00 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126155995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).