N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C21H17N3O3S2 — CID 1425025

IUPACN-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
SMILESCCN1C(=O)C(=C2SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)c2ccccc21
InChIInChI=1S/C21H17N3O3S2/c1-3-23-15-7-5-4-6-14(15)16(19(23)26)17-20(27)24(21(28)29-17)22-18(25)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H,22,25)
InChIKeyHYUMPPNWVAUIMS-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.28
Rot. Bonds3

About N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 1425025) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
PubChem CID1425025
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC NameN-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
SMILESCCN1C(=O)C(=C2SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)c2ccccc21
InChIInChI=1S/C21H17N3O3S2/c1-3-23-15-7-5-4-6-14(15)16(19(23)26)17-20(27)24(21(28)29-17)22-18(25)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H,22,25)
InChIKeyHYUMPPNWVAUIMS-UHFFFAOYSA-N
XLogP3.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The IUPAC name of N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 1425025) is N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is CCN1C(=O)C(=C2SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)c2ccccc21.
What is the InChIKey of N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The InChIKey is HYUMPPNWVAUIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-3-23-15-7-5-4-6-14(15)16(19(23)26)17-20(27)24(21(28)29-17)22-18(25)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H,22,25).
What are the key properties of N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 423.52 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 1425025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).