(5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H14BrF2NO4S — CID 126366750

IUPAC(5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OC(F)F
InChIInChI=1S/C19H14BrF2NO4S/c1-26-15-8-11(5-6-14(15)27-18(21)22)9-16-17(24)23(19(25)28-16)10-12-3-2-4-13(20)7-12/h2-9,18H,10H2,1H3/b16-9-
InChIKeyRLURBUKWBOLELU-SXGWCWSVSA-N
MW470.29 g/mol
LogP5.30
Rot. Bonds6

About (5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126366750) has the molecular formula C19H14BrF2NO4S and a molecular weight of 470.29 g/mol. Its IUPAC name is (5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126366750
Molecular FormulaC19H14BrF2NO4S
Molecular Weight470.29 g/mol
Exact Mass468.98
IUPAC Name(5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OC(F)F
InChIInChI=1S/C19H14BrF2NO4S/c1-26-15-8-11(5-6-14(15)27-18(21)22)9-16-17(24)23(19(25)28-16)10-12-3-2-4-13(20)7-12/h2-9,18H,10H2,1H3/b16-9-
InChIKeyRLURBUKWBOLELU-SXGWCWSVSA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
LogP ≤ 55.30
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

(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126159573
2-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126171703
[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate
CID 126159253
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124546384
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124546383
3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5185245
(5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126177053
N-(2-bromophenyl)-2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126362292
(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162636
methyl 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126172022
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1499469
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126175686

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126366750) is (5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OC(F)F.
What is the InChIKey of (5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RLURBUKWBOLELU-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14BrF2NO4S/c1-26-15-8-11(5-6-14(15)27-18(21)22)9-16-17(24)23(19(25)28-16)10-12-3-2-4-13(20)7-12/h2-9,18H,10H2,1H3/b16-9-.
What are the key properties of (5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 470.29 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126366750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).