(2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide

C20H27N3O3S — CID 143034619

IUPAC(2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide
SMILESC/C=C/C=C\C(OCC)=C(/C)O.CC1=C(C(=O)NN)Sc2ccccc2N1
InChIInChI=1S/C10H11N3OS.C10H16O2/c1-6-9(10(14)13-11)15-8-5-3-2-4-7(8)12-6;1-4-6-7-8-10(9(3)11)12-5-2/h2-5,12H,11H2,1H3,(H,13,14);4,6-8,11H,5H2,1-3H3/b;6-4+,8-7-,10-9-
InChIKeyKQQDVUKWYHNITL-ANMZCAEUSA-N
MW389.52 g/mol
LogP4.37
Rot. Bonds5

About (2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide

(2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide (PubChem CID 143034619) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide.

Molecular Properties

Compound Name(2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide
PubChem CID143034619
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide
SMILESC/C=C/C=C\C(OCC)=C(/C)O.CC1=C(C(=O)NN)Sc2ccccc2N1
InChIInChI=1S/C10H11N3OS.C10H16O2/c1-6-9(10(14)13-11)15-8-5-3-2-4-7(8)12-6;1-4-6-7-8-10(9(3)11)12-5-2/h2-5,12H,11H2,1H3,(H,13,14);4,6-8,11H,5H2,1-3H3/b;6-4+,8-7-,10-9-
InChIKeyKQQDVUKWYHNITL-ANMZCAEUSA-N
XLogP4.37
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide?
The IUPAC name of (2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide (CID 143034619) is (2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide.
What is the SMILES notation for (2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide?
The canonical SMILES for (2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide is C/C=C/C=C\C(OCC)=C(/C)O.CC1=C(C(=O)NN)Sc2ccccc2N1.
What is the InChIKey of (2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide?
The InChIKey is KQQDVUKWYHNITL-ANMZCAEUSA-N. The full InChI is InChI=1S/C10H11N3OS.C10H16O2/c1-6-9(10(14)13-11)15-8-5-3-2-4-7(8)12-6;1-4-6-7-8-10(9(3)11)12-5-2/h2-5,12H,11H2,1H3,(H,13,14);4,6-8,11H,5H2,1-3H3/b;6-4+,8-7-,10-9-.
What are the key properties of (2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide?
(2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide has a molecular weight of 389.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide is sourced from PubChem (CID 143034619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).