2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C19H11Cl2N3O3S2 — CID 23993261

IUPAC2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCN1C(=O)C(=C2SC(=S)N(NC(=O)c3cccc(Cl)c3Cl)C2=O)c2ccccc21
InChIInChI=1S/C19H11Cl2N3O3S2/c1-23-12-8-3-2-5-9(12)13(17(23)26)15-18(27)24(19(28)29-15)22-16(25)10-6-4-7-11(20)14(10)21/h2-8H,1H3,(H,22,25)
InChIKeyWESKMFBCENGYCI-UHFFFAOYSA-N
MW464.36 g/mol
LogP3.89
Rot. Bonds2

About 2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 23993261) has the molecular formula C19H11Cl2N3O3S2 and a molecular weight of 464.36 g/mol. Its IUPAC name is 2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID23993261
Molecular FormulaC19H11Cl2N3O3S2
Molecular Weight464.36 g/mol
Exact Mass462.96
IUPAC Name2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCN1C(=O)C(=C2SC(=S)N(NC(=O)c3cccc(Cl)c3Cl)C2=O)c2ccccc21
InChIInChI=1S/C19H11Cl2N3O3S2/c1-23-12-8-3-2-5-9(12)13(17(23)26)15-18(27)24(19(28)29-15)22-16(25)10-6-4-7-11(20)14(10)21/h2-8H,1H3,(H,22,25)
InChIKeyWESKMFBCENGYCI-UHFFFAOYSA-N
XLogP3.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.89
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 2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 23993261) is 2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CN1C(=O)C(=C2SC(=S)N(NC(=O)c3cccc(Cl)c3Cl)C2=O)c2ccccc21.
What is the InChIKey of 2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is WESKMFBCENGYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N3O3S2/c1-23-12-8-3-2-5-9(12)13(17(23)26)15-18(27)24(19(28)29-15)22-16(25)10-6-4-7-11(20)14(10)21/h2-8H,1H3,(H,22,25).
What are the key properties of 2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 464.36 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 23993261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).