(4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine

C23H28N2S — CID 135015482

IUPAC(4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine
SMILESCCCCN(CCCC)C1=Nc2ccccc2/C(=C/c2ccccc2)S1
InChIInChI=1S/C23H28N2S/c1-3-5-16-25(17-6-4-2)23-24-21-15-11-10-14-20(21)22(26-23)18-19-12-8-7-9-13-19/h7-15,18H,3-6,16-17H2,1-2H3/b22-18-
InChIKeyVMSIDDDNVXKAQH-PYCFMQQDSA-N
MW364.56 g/mol
LogP6.82
Rot. Bonds7

About (4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine

(4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine (PubChem CID 135015482) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is (4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine.

Molecular Properties

Compound Name(4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine
PubChem CID135015482
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name(4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine
SMILESCCCCN(CCCC)C1=Nc2ccccc2/C(=C/c2ccccc2)S1
InChIInChI=1S/C23H28N2S/c1-3-5-16-25(17-6-4-2)23-24-21-15-11-10-14-20(21)22(26-23)18-19-12-8-7-9-13-19/h7-15,18H,3-6,16-17H2,1-2H3/b22-18-
InChIKeyVMSIDDDNVXKAQH-PYCFMQQDSA-N
XLogP6.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine?
The IUPAC name of (4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine (CID 135015482) is (4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine.
What is the SMILES notation for (4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine?
The canonical SMILES for (4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine is CCCCN(CCCC)C1=Nc2ccccc2/C(=C/c2ccccc2)S1.
What is the InChIKey of (4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine?
The InChIKey is VMSIDDDNVXKAQH-PYCFMQQDSA-N. The full InChI is InChI=1S/C23H28N2S/c1-3-5-16-25(17-6-4-2)23-24-21-15-11-10-14-20(21)22(26-23)18-19-12-8-7-9-13-19/h7-15,18H,3-6,16-17H2,1-2H3/b22-18-.
What are the key properties of (4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine?
(4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine has a molecular weight of 364.56 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-N,N-dibutyl-3,1-benzothiazin-2-amine is sourced from PubChem (CID 135015482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).