(5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C21H13BrClNO3S — CID 21376547

IUPAC(5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C21H13BrClNO3S/c22-15-8-14(19(25)17(23)10-15)9-18-20(26)24(21(27)28-18)11-13-6-3-5-12-4-1-2-7-16(12)13/h1-10,25H,11H2/b18-9-
InChIKeyFBYXKOWKNNNEFW-NVMNQCDNSA-N
MW474.76 g/mol
LogP6.20
Rot. Bonds3

About (5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376547) has the molecular formula C21H13BrClNO3S and a molecular weight of 474.76 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID21376547
Molecular FormulaC21H13BrClNO3S
Molecular Weight474.76 g/mol
Exact Mass472.95
IUPAC Name(5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C21H13BrClNO3S/c22-15-8-14(19(25)17(23)10-15)9-18-20(26)24(21(27)28-18)11-13-6-3-5-12-4-1-2-7-16(12)13/h1-10,25H,11H2/b18-9-
InChIKeyFBYXKOWKNNNEFW-NVMNQCDNSA-N
XLogP6.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377148
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377152
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377154
(5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376754
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663366
(5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126173903
5-[(4-methylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 3486613
(5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376677
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376946
2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 21376997
2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1344029
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664446

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376547) is (5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)N1Cc1cccc2ccccc12.
What is the InChIKey of (5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is FBYXKOWKNNNEFW-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H13BrClNO3S/c22-15-8-14(19(25)17(23)10-15)9-18-20(26)24(21(27)28-18)11-13-6-3-5-12-4-1-2-7-16(12)13/h1-10,25H,11H2/b18-9-.
What are the key properties of (5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 474.76 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).