3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile

C14H8ClN3O3S — CID 18721881

IUPAC3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile
SMILESN#CCCN1C(=O)/C(=C2/SC(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C14H8ClN3O3S/c15-7-2-3-9-8(6-7)10(11-12(19)17-14(21)22-11)13(20)18(9)5-1-4-16/h2-3,6H,1,5H2,(H,17,19,21)/b11-10+
InChIKeyIOSSQSDNXNVOEX-ZHACJKMWSA-N
MW333.76 g/mol
LogP2.29
Rot. Bonds2

About 3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile

3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile (PubChem CID 18721881) has the molecular formula C14H8ClN3O3S and a molecular weight of 333.76 g/mol. Its IUPAC name is 3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile
PubChem CID18721881
Molecular FormulaC14H8ClN3O3S
Molecular Weight333.76 g/mol
Exact Mass333.00
IUPAC Name3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile
SMILESN#CCCN1C(=O)/C(=C2/SC(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C14H8ClN3O3S/c15-7-2-3-9-8(6-7)10(11-12(19)17-14(21)22-11)13(20)18(9)5-1-4-16/h2-3,6H,1,5H2,(H,17,19,21)/b11-10+
InChIKeyIOSSQSDNXNVOEX-ZHACJKMWSA-N
XLogP2.29
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile?
The IUPAC name of 3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile (CID 18721881) is 3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile?
The canonical SMILES for 3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile is N#CCCN1C(=O)/C(=C2/SC(=O)NC2=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile?
The InChIKey is IOSSQSDNXNVOEX-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H8ClN3O3S/c15-7-2-3-9-8(6-7)10(11-12(19)17-14(21)22-11)13(20)18(9)5-1-4-16/h2-3,6H,1,5H2,(H,17,19,21)/b11-10+.
What are the key properties of 3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile?
3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile has a molecular weight of 333.76 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile is sourced from PubChem (CID 18721881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).