(E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid

C17H10F3NO3S2 — CID 143664939

About (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 143664939) has the molecular formula C17H10F3NO3S2 and a molecular weight of 397.40 g/mol. Its IUPAC name is (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid
• PubChem CID: 143664939
• Molecular Formula: C17H10F3NO3S2
• Molecular Weight: 397.40 g/mol
• Exact Mass: 397.01
• IUPAC Name: (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1csc(/C=C2\Sc3ccc(C(F)(F)F)cc3NC2=O)c1
• InChI: InChI=1S/C17H10F3NO3S2/c18-17(19,20)10-2-3-13-12(6-10)21-16(24)14(26-13)7-11-5-9(8-25-11)1-4-15(22)23/h1-8H,(H,21,24)(H,22,23)/b4-1+,14-7-
• InChIKey: DVLWBPSQWRYDPK-IHRVKPHJSA-N
• XLogP: 4.95
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.40
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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 (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid (CID 143664939) is (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(/C=C2\Sc3ccc(C(F)(F)F)cc3NC2=O)c1.

What is the InChIKey of (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid?

The InChIKey is DVLWBPSQWRYDPK-IHRVKPHJSA-N. The full InChI is InChI=1S/C17H10F3NO3S2/c18-17(19,20)10-2-3-13-12(6-10)21-16(24)14(26-13)7-11-5-9(8-25-11)1-4-15(22)23/h1-8H,(H,21,24)(H,22,23)/b4-1+,14-7-.

What are the key properties of (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid?

(E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 397.40 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 143664939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).