methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate

C19H13ClF2N2O3S — CID 19584977

IUPACmethyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate
SMILESCOC(=O)c1cc(=O)n(Cc2ccccc2F)/c(=N/c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C19H13ClF2N2O3S/c1-27-18(26)16-9-17(25)24(10-11-4-2-3-5-14(11)21)19(28-16)23-12-6-7-15(22)13(20)8-12/h2-9H,10H2,1H3/b23-19-
InChIKeyXCSYJKREKYBUAA-NMWGTECJSA-N
MW422.84 g/mol
LogP3.91
Rot. Bonds4

About methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate

methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate (PubChem CID 19584977) has the molecular formula C19H13ClF2N2O3S and a molecular weight of 422.84 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate
PubChem CID19584977
Molecular FormulaC19H13ClF2N2O3S
Molecular Weight422.84 g/mol
Exact Mass422.03
IUPAC Namemethyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate
SMILESCOC(=O)c1cc(=O)n(Cc2ccccc2F)/c(=N/c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C19H13ClF2N2O3S/c1-27-18(26)16-9-17(25)24(10-11-4-2-3-5-14(11)21)19(28-16)23-12-6-7-15(22)13(20)8-12/h2-9H,10H2,1H3/b23-19-
InChIKeyXCSYJKREKYBUAA-NMWGTECJSA-N
XLogP3.91
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate (CID 19584977) is methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate is COC(=O)c1cc(=O)n(Cc2ccccc2F)/c(=N/c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate?
The InChIKey is XCSYJKREKYBUAA-NMWGTECJSA-N. The full InChI is InChI=1S/C19H13ClF2N2O3S/c1-27-18(26)16-9-17(25)24(10-11-4-2-3-5-14(11)21)19(28-16)23-12-6-7-15(22)13(20)8-12/h2-9H,10H2,1H3/b23-19-.
What are the key properties of methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate?
methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate has a molecular weight of 422.84 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-fluorophenyl)imino-3-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 19584977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).