(2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine

C19H19NOS — CID 139050519

IUPAC(2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine
SMILESCCCCOC1=Nc2ccccc2S/C1=C\c1ccccc1
InChIInChI=1S/C19H19NOS/c1-2-3-13-21-19-18(14-15-9-5-4-6-10-15)22-17-12-8-7-11-16(17)20-19/h4-12,14H,2-3,13H2,1H3/b18-14-
InChIKeyBTEMZVGQIZVHJI-JXAWBTAJSA-N
MW309.43 g/mol
LogP5.68
Rot. Bonds4

About (2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine

(2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine (PubChem CID 139050519) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is (2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine.

Molecular Properties

Compound Name(2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine
PubChem CID139050519
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name(2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine
SMILESCCCCOC1=Nc2ccccc2S/C1=C\c1ccccc1
InChIInChI=1S/C19H19NOS/c1-2-3-13-21-19-18(14-15-9-5-4-6-10-15)22-17-12-8-7-11-16(17)20-19/h4-12,14H,2-3,13H2,1H3/b18-14-
InChIKeyBTEMZVGQIZVHJI-JXAWBTAJSA-N
XLogP5.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethoxymethyl)-4-phenyl-1,5-benzothiazepine
CID 85713551
(3E)-3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)oxan-2-imine
CID 89910587
butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate
CID 90896044
3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)oxan-2-imine
CID 123810079
[(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate
CID 140521515
(E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine
CID 102042711
3-ethoxy-2-phenyl-2H-1,4-benzothiazine
CID 85730269
2-Phenyl-4-oxa-2lambda4-thia-9-azatricyclo[8.4.0.03,8]tetradeca-1(14),2,6,8,10,12-hexaene
CID 88134481
2-ethoxyethyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140097010
2-Ethoxy-1-phenylphenothiazin-3-imine
CID 151552784
1,2,3-trimethoxy-4,8-dimethyl-3H-phenothiazine
CID 163770542
4-Methoxy-2-phenyl-1,5-benzothiazepine
CID 13666287

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine?
The IUPAC name of (2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine (CID 139050519) is (2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine.
What is the SMILES notation for (2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine?
The canonical SMILES for (2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine is CCCCOC1=Nc2ccccc2S/C1=C\c1ccccc1.
What is the InChIKey of (2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine?
The InChIKey is BTEMZVGQIZVHJI-JXAWBTAJSA-N. The full InChI is InChI=1S/C19H19NOS/c1-2-3-13-21-19-18(14-15-9-5-4-6-10-15)22-17-12-8-7-11-16(17)20-19/h4-12,14H,2-3,13H2,1H3/b18-14-.
What are the key properties of (2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine?
(2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine has a molecular weight of 309.43 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-3-butoxy-1,4-benzothiazine is sourced from PubChem (CID 139050519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).