methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate

C18H14FNO3S — CID 3291774

IUPACmethyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate
SMILESCOC(=O)C=C1Sc2ccccc2N=C1OCc1ccc(F)cc1
InChIInChI=1S/C18H14FNO3S/c1-22-17(21)10-16-18(20-14-4-2-3-5-15(14)24-16)23-11-12-6-8-13(19)9-7-12/h2-10H,11H2,1H3
InChIKeyIOONWBXKHDIMFJ-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.24
Rot. Bonds3

About methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate

methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate (PubChem CID 3291774) has the molecular formula C18H14FNO3S and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate
PubChem CID3291774
Molecular FormulaC18H14FNO3S
Molecular Weight343.38 g/mol
Exact Mass343.07
IUPAC Namemethyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate
SMILESCOC(=O)C=C1Sc2ccccc2N=C1OCc1ccc(F)cc1
InChIInChI=1S/C18H14FNO3S/c1-22-17(21)10-16-18(20-14-4-2-3-5-15(14)24-16)23-11-12-6-8-13(19)9-7-12/h2-10H,11H2,1H3
InChIKeyIOONWBXKHDIMFJ-UHFFFAOYSA-N
XLogP4.24
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
CID 145920291
Ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176197
benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 692404
benzyl 3-methyl-2H-1,4-benzothiazine-2-carboxylate
CID 145920499
2-(Benzyloxy)-3H-phenothiazin-3-one
CID 13133702
S-[2-[(2,6-diphenylpyran-4-ylidene)amino]phenyl] ethanethioate
CID 21829274
methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate
CID 46371378
Benzyl 2-(2-aminophenyl)sulfanylpropanoate
CID 82095656
Benzyl 2-(2-aminophenyl)sulfanylbutanoate
CID 82095660
Benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate
CID 106483766

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate?
The IUPAC name of methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate (CID 3291774) is methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate.
What is the SMILES notation for methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate?
The canonical SMILES for methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate is COC(=O)C=C1Sc2ccccc2N=C1OCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate?
The InChIKey is IOONWBXKHDIMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3S/c1-22-17(21)10-16-18(20-14-4-2-3-5-15(14)24-16)23-11-12-6-8-13(19)9-7-12/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate?
methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate has a molecular weight of 343.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate is sourced from PubChem (CID 3291774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).