2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one

C17H12N2OS — CID 76554065

IUPAC2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one
SMILESO=C1C(=CNc2nc3ccccc3s2)Cc2ccccc21
InChIInChI=1S/C17H12N2OS/c20-16-12(9-11-5-1-2-6-13(11)16)10-18-17-19-14-7-3-4-8-15(14)21-17/h1-8,10H,9H2,(H,18,19)
InChIKeyPYLFGNUZCRIFLI-UHFFFAOYSA-N
MW292.36 g/mol
LogP4.03
Rot. Bonds2

About 2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one

2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one (PubChem CID 76554065) has the molecular formula C17H12N2OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one
PubChem CID76554065
Molecular FormulaC17H12N2OS
Molecular Weight292.36 g/mol
Exact Mass292.07
IUPAC Name2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one
SMILESO=C1C(=CNc2nc3ccccc3s2)Cc2ccccc21
InChIInChI=1S/C17H12N2OS/c20-16-12(9-11-5-1-2-6-13(11)16)10-18-17-19-14-7-3-4-8-15(14)21-17/h1-8,10H,9H2,(H,18,19)
InChIKeyPYLFGNUZCRIFLI-UHFFFAOYSA-N
XLogP4.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 950941
N-(1,3-benzothiazol-2-yl)-9H-fluorene-4-carboxamide
CID 23828377
4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid
CID 70559169
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one
CID 167483037
N-(1,3-dihydroinden-2-ylideneamino)-1,3-benzothiazol-2-amine
CID 9017158
2-ethylidene-3H-inden-1-one
CID 58198195
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one
CID 167483085
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)cyclopentan-1-one
CID 6521588
2-propylidene-3H-inden-1-one
CID 131043443
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one?
The IUPAC name of 2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one (CID 76554065) is 2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one.
What is the SMILES notation for 2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one?
The canonical SMILES for 2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one is O=C1C(=CNc2nc3ccccc3s2)Cc2ccccc21.
What is the InChIKey of 2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one?
The InChIKey is PYLFGNUZCRIFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS/c20-16-12(9-11-5-1-2-6-13(11)16)10-18-17-19-14-7-3-4-8-15(14)21-17/h1-8,10H,9H2,(H,18,19).
What are the key properties of 2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one?
2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one has a molecular weight of 292.36 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one is sourced from PubChem (CID 76554065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).