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

C18H16N4OS2 — CID 23990071

IUPAC1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one
SMILESCCN1C(=O)C(=Nn2c(-c3cccs3)cs/c2=N\C)c2ccccc21
InChIInChI=1S/C18H16N4OS2/c1-3-21-13-8-5-4-7-12(13)16(17(21)23)20-22-14(11-25-18(22)19-2)15-9-6-10-24-15/h4-11H,3H2,1-2H3/b19-18-,20-16?
InChIKeyHSHWFSKAOHXMMR-PKSNIEIDSA-N
MW368.49 g/mol
LogP3.43
Rot. Bonds3

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

1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one (PubChem CID 23990071) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one
PubChem CID23990071
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one
SMILESCCN1C(=O)C(=Nn2c(-c3cccs3)cs/c2=N\C)c2ccccc21
InChIInChI=1S/C18H16N4OS2/c1-3-21-13-8-5-4-7-12(13)16(17(21)23)20-22-14(11-25-18(22)19-2)15-9-6-10-24-15/h4-11H,3H2,1-2H3/b19-18-,20-16?
InChIKeyHSHWFSKAOHXMMR-PKSNIEIDSA-N
XLogP3.43
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.43
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 1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one?
The IUPAC name of 1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one (CID 23990071) is 1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one.
What is the SMILES notation for 1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one?
The canonical SMILES for 1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one is CCN1C(=O)C(=Nn2c(-c3cccs3)cs/c2=N\C)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one?
The InChIKey is HSHWFSKAOHXMMR-PKSNIEIDSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-3-21-13-8-5-4-7-12(13)16(17(21)23)20-22-14(11-25-18(22)19-2)15-9-6-10-24-15/h4-11H,3H2,1-2H3/b19-18-,20-16?.
What are the key properties of 1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one?
1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one has a molecular weight of 368.49 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one is sourced from PubChem (CID 23990071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).