methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate

C19H18FNO4S — CID 50927970

IUPACmethyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(C(C)C)cc2)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C19H18FNO4S/c1-12(2)13-4-7-15(8-5-13)21-11-18(19(22)25-3)26(23,24)17-10-14(20)6-9-16(17)21/h4-12H,1-3H3
InChIKeyHOROFVFOFYZAGC-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.89
Rot. Bonds3

About methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate

methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate (PubChem CID 50927970) has the molecular formula C19H18FNO4S and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate
PubChem CID50927970
Molecular FormulaC19H18FNO4S
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC Namemethyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(C(C)C)cc2)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C19H18FNO4S/c1-12(2)13-4-7-15(8-5-13)21-11-18(19(22)25-3)26(23,24)17-10-14(20)6-9-16(17)21/h4-12H,1-3H3
InChIKeyHOROFVFOFYZAGC-UHFFFAOYSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate (CID 50927970) is methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate is COC(=O)C1=CN(c2ccc(C(C)C)cc2)c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate?
The InChIKey is HOROFVFOFYZAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4S/c1-12(2)13-4-7-15(8-5-13)21-11-18(19(22)25-3)26(23,24)17-10-14(20)6-9-16(17)21/h4-12H,1-3H3.
What are the key properties of methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate?
methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 50927970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).