(5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H23ClN2O3S2 — CID 126151568

IUPAC(5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C[C@@H]2SC(=S)N(Cc3cccnc3)C2=O)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C25H23ClN2O3S2/c1-2-30-22-12-17(8-9-21(22)31-16-18-5-3-7-20(26)11-18)13-23-24(29)28(25(32)33-23)15-19-6-4-10-27-14-19/h3-12,14,23H,2,13,15-16H2,1H3/t23-/m0/s1
InChIKeyNUBUQLPRBNLBQA-QHCPKHFHSA-N
MW499.06 g/mol
LogP5.68
Rot. Bonds9

About (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126151568) has the molecular formula C25H23ClN2O3S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126151568
Molecular FormulaC25H23ClN2O3S2
Molecular Weight499.06 g/mol
Exact Mass498.08
IUPAC Name(5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C[C@@H]2SC(=S)N(Cc3cccnc3)C2=O)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C25H23ClN2O3S2/c1-2-30-22-12-17(8-9-21(22)31-16-18-5-3-7-20(26)11-18)13-23-24(29)28(25(32)33-23)15-19-6-4-10-27-14-19/h3-12,14,23H,2,13,15-16H2,1H3/t23-/m0/s1
InChIKeyNUBUQLPRBNLBQA-QHCPKHFHSA-N
XLogP5.68
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 55.68
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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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126151568) is (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C[C@@H]2SC(=S)N(Cc3cccnc3)C2=O)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NUBUQLPRBNLBQA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClN2O3S2/c1-2-30-22-12-17(8-9-21(22)31-16-18-5-3-7-20(26)11-18)13-23-24(29)28(25(32)33-23)15-19-6-4-10-27-14-19/h3-12,14,23H,2,13,15-16H2,1H3/t23-/m0/s1.
What are the key properties of (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 499.06 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126151568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).