[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C21H17FN2O4S2 — CID 16567114

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC1Sc2ccc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cc2NC1=O
InChIInChI=1S/C21H17FN2O4S2/c1-12-20(25)24-17-8-13(2-7-18(17)30-12)21(26)28-9-15-11-29-19(23-15)10-27-16-5-3-14(22)4-6-16/h2-8,11-12H,9-10H2,1H3,(H,24,25)
InChIKeyKEJZGVIBBQNRCC-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.65
Rot. Bonds6

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16567114) has the molecular formula C21H17FN2O4S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16567114
Molecular FormulaC21H17FN2O4S2
Molecular Weight444.51 g/mol
Exact Mass444.06
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC1Sc2ccc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cc2NC1=O
InChIInChI=1S/C21H17FN2O4S2/c1-12-20(25)24-17-8-13(2-7-18(17)30-12)21(26)28-9-15-11-29-19(23-15)10-27-16-5-3-14(22)4-6-16/h2-8,11-12H,9-10H2,1H3,(H,24,25)
InChIKeyKEJZGVIBBQNRCC-UHFFFAOYSA-N
XLogP4.65
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16556306
methyl 4-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate
CID 16625207
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-fluorophenyl)acetate
CID 55422373
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 46696939
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062754
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55420458
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51442382
(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26683762
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55424099
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 46661019
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16567114) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC1Sc2ccc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cc2NC1=O.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is KEJZGVIBBQNRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S2/c1-12-20(25)24-17-8-13(2-7-18(17)30-12)21(26)28-9-15-11-29-19(23-15)10-27-16-5-3-14(22)4-6-16/h2-8,11-12H,9-10H2,1H3,(H,24,25).
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16567114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).