3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one

C20H20N4OS2 — CID 23880168

IUPAC3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one
SMILESC/N=c1\scc(-c2cccs2)n1N=C1C(=O)N(CC(C)C)c2ccccc21
InChIInChI=1S/C20H20N4OS2/c1-13(2)11-23-15-8-5-4-7-14(15)18(19(23)25)22-24-16(12-27-20(24)21-3)17-9-6-10-26-17/h4-10,12-13H,11H2,1-3H3/b21-20-,22-18?
InChIKeyUGVRQIQJZZPQCA-MOKLBMIZSA-N
MW396.54 g/mol
LogP4.06
Rot. Bonds4

About 3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one

3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one (PubChem CID 23880168) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

Compound Name3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one
PubChem CID23880168
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one
SMILESC/N=c1\scc(-c2cccs2)n1N=C1C(=O)N(CC(C)C)c2ccccc21
InChIInChI=1S/C20H20N4OS2/c1-13(2)11-23-15-8-5-4-7-14(15)18(19(23)25)22-24-16(12-27-20(24)21-3)17-9-6-10-26-17/h4-10,12-13H,11H2,1-3H3/b21-20-,22-18?
InChIKeyUGVRQIQJZZPQCA-MOKLBMIZSA-N
XLogP4.06
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one?
The IUPAC name of 3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one (CID 23880168) is 3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one.
What is the SMILES notation for 3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one?
The canonical SMILES for 3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one is C/N=c1\scc(-c2cccs2)n1N=C1C(=O)N(CC(C)C)c2ccccc21.
What is the InChIKey of 3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one?
The InChIKey is UGVRQIQJZZPQCA-MOKLBMIZSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-13(2)11-23-15-8-5-4-7-14(15)18(19(23)25)22-24-16(12-27-20(24)21-3)17-9-6-10-26-17/h4-10,12-13H,11H2,1-3H3/b21-20-,22-18?.
What are the key properties of 3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one?
3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one has a molecular weight of 396.54 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 23880168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).