(2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid

C19H13F6NO4S — CID 57394060

IUPAC(2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
SMILESO=C(O)/C=C1\CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H13F6NO4S/c20-18(21,22)13-5-11(6-14(8-13)19(23,24)25)9-26-10-12(7-17(27)28)15-3-1-2-4-16(15)31(26,29)30/h1-8H,9-10H2,(H,27,28)/b12-7+
InChIKeyCDXYHKAMSALRAA-KPKJPENVSA-N
MW465.37 g/mol
LogP4.40
Rot. Bonds3

About (2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid

(2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid (PubChem CID 57394060) has the molecular formula C19H13F6NO4S and a molecular weight of 465.37 g/mol. Its IUPAC name is (2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
PubChem CID57394060
Molecular FormulaC19H13F6NO4S
Molecular Weight465.37 g/mol
Exact Mass465.05
IUPAC Name(2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
SMILESO=C(O)/C=C1\CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H13F6NO4S/c20-18(21,22)13-5-11(6-14(8-13)19(23,24)25)9-26-10-12(7-17(27)28)15-3-1-2-4-16(15)31(26,29)30/h1-8H,9-10H2,(H,27,28)/b12-7+
InChIKeyCDXYHKAMSALRAA-KPKJPENVSA-N
XLogP4.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid (CID 57394060) is (2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid is O=C(O)/C=C1\CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The InChIKey is CDXYHKAMSALRAA-KPKJPENVSA-N. The full InChI is InChI=1S/C19H13F6NO4S/c20-18(21,22)13-5-11(6-14(8-13)19(23,24)25)9-26-10-12(7-17(27)28)15-3-1-2-4-16(15)31(26,29)30/h1-8H,9-10H2,(H,27,28)/b12-7+.
What are the key properties of (2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
(2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid has a molecular weight of 465.37 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid is sourced from PubChem (CID 57394060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).