Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate

Name: Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₃NO₄S — CID 24789301

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate

SMILESCCOC(=O)/C=C1\CN(CCC(C)C)S(=O)(=O)c2ccccc21

InChIInChI=1S/C17H23NO4S/c1-4-22-17(19)11-14-12-18(10-9-13(2)3)23(20,21)16-8-6-5-7-15(14)16/h5-8,11,13H,4,9-10,12H2,1-3H3/b14-11+

InChIKeyRWVLMNYKQQYZTI-SDNWHVSQSA-N

MW337.44 g/mol

LogP2.68

Rot. Bonds5

About Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate

Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate (PubChem CID 24789301) has the molecular formula C₁₇H₂₃NO₄S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate.

Molecular Properties

Compound Name	Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate
PubChem CID	24789301
Molecular Formula	C₁₇H₂₃NO₄S
Molecular Weight	337.44 g/mol
Exact Mass	337.13
IUPAC Name	ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate
SMILES	CCOC(=O)/C=C1\CN(CCC(C)C)S(=O)(=O)c2ccccc21
InChI	InChI=1S/C17H23NO4S/c1-4-22-17(19)11-14-12-18(10-9-13(2)3)23(20,21)16-8-6-5-7-15(14)16/h5-8,11,13H,4,9-10,12H2,1-3H3/b14-11+
InChIKey	RWVLMNYKQQYZTI-SDNWHVSQSA-N
XLogP	2.68
TPSA	63.68 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.44
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate?

The IUPAC name of Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate (CID 24789301) is ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate.

What is the SMILES notation for Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate?

The canonical SMILES for Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate is CCOC(=O)/C=C1\CN(CCC(C)C)S(=O)(=O)c2ccccc21.

What is the InChIKey of Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate?

The InChIKey is RWVLMNYKQQYZTI-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-22-17(19)11-14-12-18(10-9-13(2)3)23(20,21)16-8-6-5-7-15(14)16/h5-8,11,13H,4,9-10,12H2,1-3H3/b14-11+.

What are the key properties of Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate?

Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate has a molecular weight of 337.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetate is sourced from PubChem (CID 24789301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 24789301 — identifiers, structure, computed properties (public domain)

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