(3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one

C14H15ClN2O3S — CID 113196227

IUPAC(3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one
SMILESCN(/C=C1/C(=O)Nc2ccc(Cl)cc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H15ClN2O3S/c1-17(10-4-5-21(19,20)8-10)7-12-11-6-9(15)2-3-13(11)16-14(12)18/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,18)/b12-7+
InChIKeyDZAHNPRDLBJLKM-KPKJPENVSA-N
MW326.81 g/mol
LogP1.75
Rot. Bonds2

About (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one (PubChem CID 113196227) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one
PubChem CID113196227
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name(3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one
SMILESCN(/C=C1/C(=O)Nc2ccc(Cl)cc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H15ClN2O3S/c1-17(10-4-5-21(19,20)8-10)7-12-11-6-9(15)2-3-13(11)16-14(12)18/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,18)/b12-7+
InChIKeyDZAHNPRDLBJLKM-KPKJPENVSA-N
XLogP1.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-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 (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one (CID 113196227) is (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one is CN(/C=C1/C(=O)Nc2ccc(Cl)cc21)C1CCS(=O)(=O)C1.
What is the InChIKey of (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one?
The InChIKey is DZAHNPRDLBJLKM-KPKJPENVSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-17(10-4-5-21(19,20)8-10)7-12-11-6-9(15)2-3-13(11)16-14(12)18/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,18)/b12-7+.
What are the key properties of (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one has a molecular weight of 326.81 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[[(1,1-dioxothiolan-3-yl)-methylamino]methylidene]-1H-indol-2-one is sourced from PubChem (CID 113196227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).