(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C25H18BrN3O2S — CID 46495454

IUPAC(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc(Br)c2c(c1)/C(=C1/S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)C(=O)N2C
InChIInChI=1S/C25H18BrN3O2S/c1-15-13-18-20(23(30)28(2)21(18)19(26)14-15)22-24(31)29(17-11-7-4-8-12-17)25(32-22)27-16-9-5-3-6-10-16/h3-14H,1-2H3/b22-20-,27-25-
InChIKeyCTNFIRKYEKUHGB-WKHIKGPMSA-N
MW504.41 g/mol
LogP5.91
Rot. Bonds2

About (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 46495454) has the molecular formula C25H18BrN3O2S and a molecular weight of 504.41 g/mol. Its IUPAC name is (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID46495454
Molecular FormulaC25H18BrN3O2S
Molecular Weight504.41 g/mol
Exact Mass503.03
IUPAC Name(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc(Br)c2c(c1)/C(=C1/S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)C(=O)N2C
InChIInChI=1S/C25H18BrN3O2S/c1-15-13-18-20(23(30)28(2)21(18)19(26)14-15)22-24(31)29(17-11-7-4-8-12-17)25(32-22)27-16-9-5-3-6-10-16/h3-14H,1-2H3/b22-20-,27-25-
InChIKeyCTNFIRKYEKUHGB-WKHIKGPMSA-N
XLogP5.91
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 55.91
H-Bond Donors ≤ 50
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 (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 46495454) is (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc(Br)c2c(c1)/C(=C1/S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)C(=O)N2C.
What is the InChIKey of (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is CTNFIRKYEKUHGB-WKHIKGPMSA-N. The full InChI is InChI=1S/C25H18BrN3O2S/c1-15-13-18-20(23(30)28(2)21(18)19(26)14-15)22-24(31)29(17-11-7-4-8-12-17)25(32-22)27-16-9-5-3-6-10-16/h3-14H,1-2H3/b22-20-,27-25-.
What are the key properties of (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 504.41 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 46495454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).