(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

IUPAC(E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(/C=C2\Sc3ccc(C(F)(F)F)cc3NC2=O)c1
InChIInChI=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-
InChIKeyDVLWBPSQWRYDPK-IHRVKPHJSA-N
MW397.40 g/mol
LogP4.95
Rot. Bonds3

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 CID143664939
Molecular FormulaC17H10F3NO3S2
Molecular Weight397.40 g/mol
Exact Mass397.01
IUPAC Name(E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(/C=C2\Sc3ccc(C(F)(F)F)cc3NC2=O)c1
InChIInChI=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-
InChIKeyDVLWBPSQWRYDPK-IHRVKPHJSA-N
XLogP4.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.95
H-Bond Donors ≤ 52
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 (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).