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

C18H20BrNO4S — CID 126148396

IUPAC(5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Br)cc(C[C@H]2SC(=O)N(CCCC)C2=O)cc1OC
InChIInChI=1S/C18H20BrNO4S/c1-4-6-7-20-17(21)15(25-18(20)22)11-12-9-13(19)16(24-8-5-2)14(10-12)23-3/h2,9-10,15H,4,6-8,11H2,1,3H3/t15-/m1/s1
InChIKeyQYNLOKPVMOOXFH-OAHLLOKOSA-N
MW426.33 g/mol
LogP3.88
Rot. Bonds8

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

(5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione (PubChem CID 126148396) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is (5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione
PubChem CID126148396
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Name(5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Br)cc(C[C@H]2SC(=O)N(CCCC)C2=O)cc1OC
InChIInChI=1S/C18H20BrNO4S/c1-4-6-7-20-17(21)15(25-18(20)22)11-12-9-13(19)16(24-8-5-2)14(10-12)23-3/h2,9-10,15H,4,6-8,11H2,1,3H3/t15-/m1/s1
InChIKeyQYNLOKPVMOOXFH-OAHLLOKOSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.88
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'}

Analyze (5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

(5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126168433
(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-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126149088
(5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126146865
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155851
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 60887350
(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126166148
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126145594
(5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126146821
(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126168473
(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
CID 7139506
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione (CID 126148396) is (5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione is C#CCOc1c(Br)cc(C[C@H]2SC(=O)N(CCCC)C2=O)cc1OC.
What is the InChIKey of (5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione?
The InChIKey is QYNLOKPVMOOXFH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-4-6-7-20-17(21)15(25-18(20)22)11-12-9-13(19)16(24-8-5-2)14(10-12)23-3/h2,9-10,15H,4,6-8,11H2,1,3H3/t15-/m1/s1.
What are the key properties of (5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione?
(5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione has a molecular weight of 426.33 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126148396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).