(5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C19H13BrFN3O2S — CID 156601248

IUPAC(5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc(Br)cc2c1N(C)C(=O)/C2=C1/S/C(=N/c2ccc(F)cc2)NC1=O
InChIInChI=1S/C19H13BrFN3O2S/c1-9-7-10(20)8-13-14(18(26)24(2)15(9)13)16-17(25)23-19(27-16)22-12-5-3-11(21)4-6-12/h3-8H,1-2H3,(H,22,23,25)/b16-14+
InChIKeyBUYBXQSWQKEBIS-JQIJEIRASA-N
MW446.30 g/mol
LogP4.13
Rot. Bonds1

About (5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 156601248) has the molecular formula C19H13BrFN3O2S and a molecular weight of 446.30 g/mol. Its IUPAC name is (5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID156601248
Molecular FormulaC19H13BrFN3O2S
Molecular Weight446.30 g/mol
Exact Mass444.99
IUPAC Name(5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc(Br)cc2c1N(C)C(=O)/C2=C1/S/C(=N/c2ccc(F)cc2)NC1=O
InChIInChI=1S/C19H13BrFN3O2S/c1-9-7-10(20)8-13-14(18(26)24(2)15(9)13)16-17(25)23-19(27-16)22-12-5-3-11(21)4-6-12/h3-8H,1-2H3,(H,22,23,25)/b16-14+
InChIKeyBUYBXQSWQKEBIS-JQIJEIRASA-N
XLogP4.13
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 156601248) is (5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is Cc1cc(Br)cc2c1N(C)C(=O)/C2=C1/S/C(=N/c2ccc(F)cc2)NC1=O.
What is the InChIKey of (5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is BUYBXQSWQKEBIS-JQIJEIRASA-N. The full InChI is InChI=1S/C19H13BrFN3O2S/c1-9-7-10(20)8-13-14(18(26)24(2)15(9)13)16-17(25)23-19(27-16)22-12-5-3-11(21)4-6-12/h3-8H,1-2H3,(H,22,23,25)/b16-14+.
What are the key properties of (5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 446.30 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(5-bromo-1,7-dimethyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 156601248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).