(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one

C20H18Br2N2O3S — CID 18773513

IUPAC(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S/C1=N/c1ccc(OC)cc1
InChIInChI=1S/C20H18Br2N2O3S/c1-3-8-24-19(26)17(11-12-9-15(21)18(25)16(22)10-12)28-20(24)23-13-4-6-14(27-2)7-5-13/h4-7,9-11,25H,3,8H2,1-2H3/b17-11-,23-20+
InChIKeyKYEKYBGAEAIPRU-RVIYGNEXSA-N
MW526.25 g/mol
LogP5.94
Rot. Bonds5

About (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 18773513) has the molecular formula C20H18Br2N2O3S and a molecular weight of 526.25 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
PubChem CID18773513
Molecular FormulaC20H18Br2N2O3S
Molecular Weight526.25 g/mol
Exact Mass523.94
IUPAC Name(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S/C1=N/c1ccc(OC)cc1
InChIInChI=1S/C20H18Br2N2O3S/c1-3-8-24-19(26)17(11-12-9-15(21)18(25)16(22)10-12)28-20(24)23-13-4-6-14(27-2)7-5-13/h4-7,9-11,25H,3,8H2,1-2H3/b17-11-,23-20+
InChIKeyKYEKYBGAEAIPRU-RVIYGNEXSA-N
XLogP5.94
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.25
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 1233206
(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126097993
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 18772554
(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126234618
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126247447
2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126245501
2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid
CID 126251731
2-[2-bromo-6-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126241755
(5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126083924
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126258053
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126087249

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 18773513) is (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S/C1=N/c1ccc(OC)cc1.
What is the InChIKey of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The InChIKey is KYEKYBGAEAIPRU-RVIYGNEXSA-N. The full InChI is InChI=1S/C20H18Br2N2O3S/c1-3-8-24-19(26)17(11-12-9-15(21)18(25)16(22)10-12)28-20(24)23-13-4-6-14(27-2)7-5-13/h4-7,9-11,25H,3,8H2,1-2H3/b17-11-,23-20+.
What are the key properties of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one?
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 526.25 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18773513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).