ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

C20H19N5O4S — CID 71207711

IUPACethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=c1sc(=CNc2ccc3[nH]cc(C(N)=O)c3c2)c(=O)n1CC
InChIInChI=1S/C20H19N5O4S/c1-3-25-18(27)16(30-19(25)13(8-21)20(28)29-4-2)10-23-11-5-6-15-12(7-11)14(9-24-15)17(22)26/h5-7,9-10,23-24H,3-4H2,1-2H3,(H2,22,26)
InChIKeySRBISTKZDAGQGP-UHFFFAOYSA-N
MW425.47 g/mol
LogP0.60
Rot. Bonds6

About ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 71207711) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
PubChem CID71207711
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Nameethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=c1sc(=CNc2ccc3[nH]cc(C(N)=O)c3c2)c(=O)n1CC
InChIInChI=1S/C20H19N5O4S/c1-3-25-18(27)16(30-19(25)13(8-21)20(28)29-4-2)10-23-11-5-6-15-12(7-11)14(9-24-15)17(22)26/h5-7,9-10,23-24H,3-4H2,1-2H3,(H2,22,26)
InChIKeySRBISTKZDAGQGP-UHFFFAOYSA-N
XLogP0.60
TPSA143.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (CID 71207711) is ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is CCOC(=O)C(C#N)=c1sc(=CNc2ccc3[nH]cc(C(N)=O)c3c2)c(=O)n1CC.
What is the InChIKey of ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is SRBISTKZDAGQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-3-25-18(27)16(30-19(25)13(8-21)20(28)29-4-2)10-23-11-5-6-15-12(7-11)14(9-24-15)17(22)26/h5-7,9-10,23-24H,3-4H2,1-2H3,(H2,22,26).
What are the key properties of ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 425.47 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 71207711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).