(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

C21H19BrClNO4S — CID 126209566

IUPAC(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C21H19BrClNO4S/c1-4-27-17-9-13(8-16(22)19(17)28-12(2)3)10-18-20(25)24(21(26)29-18)15-7-5-6-14(23)11-15/h5-12H,4H2,1-3H3/b18-10+
InChIKeyWOYMUKIQILTXQP-VCHYOVAHSA-N
MW496.81 g/mol
LogP6.53
Rot. Bonds6

About (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126209566) has the molecular formula C21H19BrClNO4S and a molecular weight of 496.81 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126209566
Molecular FormulaC21H19BrClNO4S
Molecular Weight496.81 g/mol
Exact Mass494.99
IUPAC Name(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C21H19BrClNO4S/c1-4-27-17-9-13(8-16(22)19(17)28-12(2)3)10-18-20(25)24(21(26)29-18)15-7-5-6-14(23)11-15/h5-12H,4H2,1-3H3/b18-10+
InChIKeyWOYMUKIQILTXQP-VCHYOVAHSA-N
XLogP6.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.81
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 4179896
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217573
methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126223057
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215547
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1332240
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126218978
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217197
(5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126225223
(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126194890
(5E)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346724
2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126196224
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126218912

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126209566) is (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC(C)C.
What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is WOYMUKIQILTXQP-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19BrClNO4S/c1-4-27-17-9-13(8-16(22)19(17)28-12(2)3)10-18-20(25)24(21(26)29-18)15-7-5-6-14(23)11-15/h5-12H,4H2,1-3H3/b18-10+.
What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 496.81 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126209566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).