(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H20ClNO5S — CID 126168473

IUPAC(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C20H20ClNO5S/c1-25-15-8-13(9-16(26-2)18(15)27-3)10-17-19(23)22(20(24)28-17)11-12-4-6-14(21)7-5-12/h4-9,17H,10-11H2,1-3H3/t17-/m0/s1
InChIKeySVVNSSBOJAJKKK-KRWDZBQOSA-N
MW421.90 g/mol
LogP4.17
Rot. Bonds7

About (5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126168473) has the molecular formula C20H20ClNO5S and a molecular weight of 421.90 g/mol. Its IUPAC name is (5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126168473
Molecular FormulaC20H20ClNO5S
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Name(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C20H20ClNO5S/c1-25-15-8-13(9-16(26-2)18(15)27-3)10-17-19(23)22(20(24)28-17)11-12-4-6-14(21)7-5-12/h4-9,17H,10-11H2,1-3H3/t17-/m0/s1
InChIKeySVVNSSBOJAJKKK-KRWDZBQOSA-N
XLogP4.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126168473) is (5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of (5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SVVNSSBOJAJKKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20ClNO5S/c1-25-15-8-13(9-16(26-2)18(15)27-3)10-17-19(23)22(20(24)28-17)11-12-4-6-14(21)7-5-12/h4-9,17H,10-11H2,1-3H3/t17-/m0/s1.
What are the key properties of (5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 421.90 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126168473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).