(2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one

C15H17NO2S — CID 54688389

IUPAC(2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one
SMILESC/C(O)=C1\Sc2ccccc2N(C2CCCC2)C1=O
InChIInChI=1S/C15H17NO2S/c1-10(17)14-15(18)16(11-6-2-3-7-11)12-8-4-5-9-13(12)19-14/h4-5,8-9,11,17H,2-3,6-7H2,1H3/b14-10+
InChIKeyAGOJEQMDKQLFOJ-GXDHUFHOSA-N
MW275.37 g/mol
LogP3.86
Rot. Bonds1

About (2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one

(2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one (PubChem CID 54688389) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is (2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one
PubChem CID54688389
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name(2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one
SMILESC/C(O)=C1\Sc2ccccc2N(C2CCCC2)C1=O
InChIInChI=1S/C15H17NO2S/c1-10(17)14-15(18)16(11-6-2-3-7-11)12-8-4-5-9-13(12)19-14/h4-5,8-9,11,17H,2-3,6-7H2,1H3/b14-10+
InChIKeyAGOJEQMDKQLFOJ-GXDHUFHOSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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10-(2-methylcyclopropyl)phenothiazine
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1-cyclopentyl-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
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(5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7012027
5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
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3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 4556066
(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 6148926
5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide
CID 53211816
(5Z)-3-cyclohexyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-phenylimino-1,3-thiazolidin-4-one
CID 126124372
10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine
CID 68618770

Frequently Asked Questions

What is the IUPAC name of (2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one (CID 54688389) is (2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one is C/C(O)=C1\Sc2ccccc2N(C2CCCC2)C1=O.
What is the InChIKey of (2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one?
The InChIKey is AGOJEQMDKQLFOJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10(17)14-15(18)16(11-6-2-3-7-11)12-8-4-5-9-13(12)19-14/h4-5,8-9,11,17H,2-3,6-7H2,1H3/b14-10+.
What are the key properties of (2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one?
(2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one has a molecular weight of 275.37 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one is sourced from PubChem (CID 54688389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).