(E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one

C19H17BrClNO2S — CID 122329964

IUPAC(E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(C2SCCN2C(=O)/C=C/c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C19H17BrClNO2S/c1-24-17-8-5-14(12-16(17)20)19-22(10-11-25-19)18(23)9-4-13-2-6-15(21)7-3-13/h2-9,12,19H,10-11H2,1H3/b9-4+
InChIKeyOPTCRVIGZCEGQX-RUDMXATFSA-N
MW438.77 g/mol
LogP5.40
Rot. Bonds4

About (E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one

(E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 122329964) has the molecular formula C19H17BrClNO2S and a molecular weight of 438.77 g/mol. Its IUPAC name is (E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID122329964
Molecular FormulaC19H17BrClNO2S
Molecular Weight438.77 g/mol
Exact Mass436.99
IUPAC Name(E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(C2SCCN2C(=O)/C=C/c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C19H17BrClNO2S/c1-24-17-8-5-14(12-16(17)20)19-22(10-11-25-19)18(23)9-4-13-2-6-15(21)7-3-13/h2-9,12,19H,10-11H2,1H3/b9-4+
InChIKeyOPTCRVIGZCEGQX-RUDMXATFSA-N
XLogP5.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 70693832
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46907037
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46907068
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1338865
5-[(5-Bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 75332906
2-(3-Chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3858525
5-[[3-Bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4091796
5-[[3-Bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4116354
5-[[3,5-Dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4162696
5-[[3-Bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4162767
5-[[3-Bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4345360
2-(3-Bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 4991992

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 122329964) is (E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one is COc1ccc(C2SCCN2C(=O)/C=C/c2ccc(Cl)cc2)cc1Br.
What is the InChIKey of (E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is OPTCRVIGZCEGQX-RUDMXATFSA-N. The full InChI is InChI=1S/C19H17BrClNO2S/c1-24-17-8-5-14(12-16(17)20)19-22(10-11-25-19)18(23)9-4-13-2-6-15(21)7-3-13/h2-9,12,19H,10-11H2,1H3/b9-4+.
What are the key properties of (E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 438.77 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 122329964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).