4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde

C25H23N3O4S — CID 57400667

IUPAC4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde
SMILESCc1ccc2c(c1)/C(=c1/sc(=Cc3ccc(C=O)c(C=O)c3)c(=O)n1CCN(C)C)C(=O)N2
InChIInChI=1S/C25H23N3O4S/c1-15-4-7-20-19(10-15)22(23(31)26-20)25-28(9-8-27(2)3)24(32)21(33-25)12-16-5-6-17(13-29)18(11-16)14-30/h4-7,10-14H,8-9H2,1-3H3,(H,26,31)/b21-12?,25-22-
InChIKeyPOURHOPQKQGJQE-HYNWXPDNSA-N
MW461.54 g/mol
LogP1.38
Rot. Bonds6

About 4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde

4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde (PubChem CID 57400667) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde.

Molecular Properties

Compound Name4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde
PubChem CID57400667
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde
SMILESCc1ccc2c(c1)/C(=c1/sc(=Cc3ccc(C=O)c(C=O)c3)c(=O)n1CCN(C)C)C(=O)N2
InChIInChI=1S/C25H23N3O4S/c1-15-4-7-20-19(10-15)22(23(31)26-20)25-28(9-8-27(2)3)24(32)21(33-25)12-16-5-6-17(13-29)18(11-16)14-30/h4-7,10-14H,8-9H2,1-3H3,(H,26,31)/b21-12?,25-22-
InChIKeyPOURHOPQKQGJQE-HYNWXPDNSA-N
XLogP1.38
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde?
The IUPAC name of 4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde (CID 57400667) is 4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde.
What is the SMILES notation for 4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde?
The canonical SMILES for 4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde is Cc1ccc2c(c1)/C(=c1/sc(=Cc3ccc(C=O)c(C=O)c3)c(=O)n1CCN(C)C)C(=O)N2.
What is the InChIKey of 4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde?
The InChIKey is POURHOPQKQGJQE-HYNWXPDNSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-15-4-7-20-19(10-15)22(23(31)26-20)25-28(9-8-27(2)3)24(32)21(33-25)12-16-5-6-17(13-29)18(11-16)14-30/h4-7,10-14H,8-9H2,1-3H3,(H,26,31)/b21-12?,25-22-.
What are the key properties of 4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde?
4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde has a molecular weight of 461.54 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phthalaldehyde is sourced from PubChem (CID 57400667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).