(5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one

C13H10ClN3O2S — CID 1201006

IUPAC(5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C2\C(=O)N(CCCl)c3ccccc32)S1
InChIInChI=1S/C13H10ClN3O2S/c14-5-6-17-8-4-2-1-3-7(8)9(12(17)19)10-11(18)16-13(15)20-10/h1-4H,5-6H2,(H2,15,16,18)/b10-9+
InChIKeyVIWREBKFPUOQIW-MDZDMXLPSA-N
MW307.76 g/mol
LogP1.57
Rot. Bonds2

About (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one (PubChem CID 1201006) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
PubChem CID1201006
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name(5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C2\C(=O)N(CCCl)c3ccccc32)S1
InChIInChI=1S/C13H10ClN3O2S/c14-5-6-17-8-4-2-1-3-7(8)9(12(17)19)10-11(18)16-13(15)20-10/h1-4H,5-6H2,(H2,15,16,18)/b10-9+
InChIKeyVIWREBKFPUOQIW-MDZDMXLPSA-N
XLogP1.57
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one (CID 1201006) is (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C2\C(=O)N(CCCl)c3ccccc32)S1.
What is the InChIKey of (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
The InChIKey is VIWREBKFPUOQIW-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-5-6-17-8-4-2-1-3-7(8)9(12(17)19)10-11(18)16-13(15)20-10/h1-4H,5-6H2,(H2,15,16,18)/b10-9+.
What are the key properties of (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one has a molecular weight of 307.76 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1201006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).