methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate

C18H15FN2O4S — CID 142502419

IUPACmethyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1cc(C(N)=O)c2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2
InChIInChI=1S/C18H15FN2O4S/c1-25-18(24)11-6-13(17(20)23)16-14(7-11)21(15(22)9-26-16)8-10-2-4-12(19)5-3-10/h2-7H,8-9H2,1H3,(H2,20,23)
InChIKeyTZALTFLNIRDYNU-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.35
Rot. Bonds4

About methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate

methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate (PubChem CID 142502419) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
PubChem CID142502419
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Namemethyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1cc(C(N)=O)c2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2
InChIInChI=1S/C18H15FN2O4S/c1-25-18(24)11-6-13(17(20)23)16-14(7-11)21(15(22)9-26-16)8-10-2-4-12(19)5-3-10/h2-7H,8-9H2,1H3,(H2,20,23)
InChIKeyTZALTFLNIRDYNU-UHFFFAOYSA-N
XLogP2.35
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate (CID 142502419) is methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate is COC(=O)c1cc(C(N)=O)c2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2.
What is the InChIKey of methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The InChIKey is TZALTFLNIRDYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c1-25-18(24)11-6-13(17(20)23)16-14(7-11)21(15(22)9-26-16)8-10-2-4-12(19)5-3-10/h2-7H,8-9H2,1H3,(H2,20,23).
What are the key properties of methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 142502419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).