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

C20H15BrClNO4S — CID 126146037

IUPAC(5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C20H15BrClNO4S/c1-3-8-27-18-15(21)9-12(10-16(18)26-2)11-17-19(24)23(20(25)28-17)14-6-4-13(22)5-7-14/h1,4-7,9-10,17H,8,11H2,2H3/t17-/m0/s1
InChIKeyDTCPYEHNWQPESP-KRWDZBQOSA-N
MW480.77 g/mol
LogP4.93
Rot. Bonds6

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

(5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126146037) has the molecular formula C20H15BrClNO4S and a molecular weight of 480.77 g/mol. Its IUPAC name is (5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126146037
Molecular FormulaC20H15BrClNO4S
Molecular Weight480.77 g/mol
Exact Mass478.96
IUPAC Name(5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C20H15BrClNO4S/c1-3-8-27-18-15(21)9-12(10-16(18)26-2)11-17-19(24)23(20(25)28-17)14-6-4-13(22)5-7-14/h1,4-7,9-10,17H,8,11H2,2H3/t17-/m0/s1
InChIKeyDTCPYEHNWQPESP-KRWDZBQOSA-N
XLogP4.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.77
LogP ≤ 54.93
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

(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-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126148396
(5S)-3-(4-chlorophenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126149236
(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126168473
(5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126147705
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155851
(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
(5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201198
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2275893
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 60887350
(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126149137

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126146037) is (5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is C#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC.
What is the InChIKey of (5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is DTCPYEHNWQPESP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15BrClNO4S/c1-3-8-27-18-15(21)9-12(10-16(18)26-2)11-17-19(24)23(20(25)28-17)14-6-4-13(22)5-7-14/h1,4-7,9-10,17H,8,11H2,2H3/t17-/m0/s1.
What are the key properties of (5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
(5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 480.77 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126146037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).