4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

C21H18N2O4S — CID 5308457

IUPAC4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O
InChIInChI=1S/C21H18N2O4S/c24-20-14-28(26)19-9-8-16(21(25)22-12-17-7-4-10-27-17)11-18(19)23(20)13-15-5-2-1-3-6-15/h1-11H,12-14H2,(H,22,25)
InChIKeyPHVAJIVVGPFZCI-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.86
Rot. Bonds5

About 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (PubChem CID 5308457) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
PubChem CID5308457
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O
InChIInChI=1S/C21H18N2O4S/c24-20-14-28(26)19-9-8-16(21(25)22-12-17-7-4-10-27-17)11-18(19)23(20)13-15-5-2-1-3-6-15/h1-11H,12-14H2,(H,22,25)
InChIKeyPHVAJIVVGPFZCI-UHFFFAOYSA-N
XLogP2.86
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (CID 5308457) is 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O.
What is the InChIKey of 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The InChIKey is PHVAJIVVGPFZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-20-14-28(26)19-9-8-16(21(25)22-12-17-7-4-10-27-17)11-18(19)23(20)13-15-5-2-1-3-6-15/h1-11H,12-14H2,(H,22,25).
What are the key properties of 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(furan-2-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5308457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).