(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

C20H15Cl2NO4S — CID 126145594

IUPAC(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C20H15Cl2NO4S/c1-3-7-27-18-15(22)8-12(9-16(18)26-2)10-17-19(24)23(20(25)28-17)14-6-4-5-13(21)11-14/h1,4-6,8-9,11,17H,7,10H2,2H3/t17-/m1/s1
InChIKeyCKJIFDNTBTXMPW-QGZVFWFLSA-N
MW436.32 g/mol
LogP4.83
Rot. Bonds6

About (5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126145594) has the molecular formula C20H15Cl2NO4S and a molecular weight of 436.32 g/mol. Its IUPAC name is (5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126145594
Molecular FormulaC20H15Cl2NO4S
Molecular Weight436.32 g/mol
Exact Mass435.01
IUPAC Name(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C20H15Cl2NO4S/c1-3-7-27-18-15(22)8-12(9-16(18)26-2)10-17-19(24)23(20(25)28-17)14-6-4-5-13(21)11-14/h1,4-6,8-9,11,17H,7,10H2,2H3/t17-/m1/s1
InChIKeyCKJIFDNTBTXMPW-QGZVFWFLSA-N
XLogP4.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126146037
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155851
(5S)-3-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153547
(5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126148396
3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2910899
(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126168473
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126116588
(5S)-3-(4-chlorophenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126149236
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126121825
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126219330
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2217658
1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene
CID 14626976

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126145594) is (5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC.
What is the InChIKey of (5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is CKJIFDNTBTXMPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H15Cl2NO4S/c1-3-7-27-18-15(22)8-12(9-16(18)26-2)10-17-19(24)23(20(25)28-17)14-6-4-5-13(21)11-14/h1,4-6,8-9,11,17H,7,10H2,2H3/t17-/m1/s1.
What are the key properties of (5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 436.32 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126145594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).