11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one

C17H17NOS — CID 140668874

IUPAC11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one
SMILESC=S1c2ccccc2C(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C17H17NOS/c1-12(2)18-14-9-5-7-11-16(14)20(3)15-10-6-4-8-13(15)17(18)19/h4-12H,3H2,1-2H3
InChIKeyBAUALJISNQUABN-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.17
Rot. Bonds1

About 11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one

11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 140668874) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID140668874
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one
SMILESC=S1c2ccccc2C(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C17H17NOS/c1-12(2)18-14-9-5-7-11-16(14)20(3)15-10-6-4-8-13(15)17(18)19/h4-12H,3H2,1-2H3
InChIKeyBAUALJISNQUABN-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one
CID 158219062
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6-methyl-1-propan-2-ylindole-2,3-dione
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CID 100990759
1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide
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1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione
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potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate
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2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
5-(1-methyl-2-oxoindol-3-ylidene)-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350406
7-methyl-5-propan-2-yl-7H-benzo[d][1]benzazepin-6-one
CID 58780327

Frequently Asked Questions

What is the IUPAC name of 11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one (CID 140668874) is 11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one is C=S1c2ccccc2C(=O)N(C(C)C)c2ccccc21.
What is the InChIKey of 11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is BAUALJISNQUABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-12(2)18-14-9-5-7-11-16(14)20(3)15-10-6-4-8-13(15)17(18)19/h4-12H,3H2,1-2H3.
What are the key properties of 11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one?
11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 283.40 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 140668874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).