(2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one

C15H13NO2S2 — CID 2098889

IUPAC(2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one
SMILESCCOc1ccc2c(c1)S/C(=C\c1cccs1)C(=O)N2
InChIInChI=1S/C15H13NO2S2/c1-2-18-10-5-6-12-13(8-10)20-14(15(17)16-12)9-11-4-3-7-19-11/h3-9H,2H2,1H3,(H,16,17)/b14-9-
InChIKeyOGMGVTYAWCGHHP-ZROIWOOFSA-N
MW303.41 g/mol
LogP4.23
Rot. Bonds3

About (2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one

(2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one (PubChem CID 2098889) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one
PubChem CID2098889
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name(2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one
SMILESCCOc1ccc2c(c1)S/C(=C\c1cccs1)C(=O)N2
InChIInChI=1S/C15H13NO2S2/c1-2-18-10-5-6-12-13(8-10)20-14(15(17)16-12)9-11-4-3-7-19-11/h3-9H,2H2,1H3,(H,16,17)/b14-9-
InChIKeyOGMGVTYAWCGHHP-ZROIWOOFSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one (CID 2098889) is (2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one is CCOc1ccc2c(c1)S/C(=C\c1cccs1)C(=O)N2.
What is the InChIKey of (2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one?
The InChIKey is OGMGVTYAWCGHHP-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H13NO2S2/c1-2-18-10-5-6-12-13(8-10)20-14(15(17)16-12)9-11-4-3-7-19-11/h3-9H,2H2,1H3,(H,16,17)/b14-9-.
What are the key properties of (2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one?
(2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one has a molecular weight of 303.41 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 2098889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).