N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C18H13FN4O2S2 — CID 86942028

IUPACN-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)ns3)cc2NC1=O
InChIInChI=1S/C18H13FN4O2S2/c1-9-16(24)20-13-8-11(4-7-14(13)26-9)17(25)22-18-21-15(23-27-18)10-2-5-12(19)6-3-10/h2-9H,1H3,(H,20,24)(H,21,22,23,25)
InChIKeyALWKLNTUBHEWSW-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.03
Rot. Bonds3

About N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 86942028) has the molecular formula C18H13FN4O2S2 and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID86942028
Molecular FormulaC18H13FN4O2S2
Molecular Weight400.46 g/mol
Exact Mass400.05
IUPAC NameN-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)ns3)cc2NC1=O
InChIInChI=1S/C18H13FN4O2S2/c1-9-16(24)20-13-8-11(4-7-14(13)26-9)17(25)22-18-21-15(23-27-18)10-2-5-12(19)6-3-10/h2-9H,1H3,(H,20,24)(H,21,22,23,25)
InChIKeyALWKLNTUBHEWSW-UHFFFAOYSA-N
XLogP4.03
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51153697
N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51159289
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 112794484
2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 146579222
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 18084170
2-methyl-3-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 42916640
(2R)-N-(2-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41176183
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51148430
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
(2R)-2-methyl-3-oxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 41163618

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 86942028) is N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CC1Sc2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)ns3)cc2NC1=O.
What is the InChIKey of N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is ALWKLNTUBHEWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2S2/c1-9-16(24)20-13-8-11(4-7-14(13)26-9)17(25)22-18-21-15(23-27-18)10-2-5-12(19)6-3-10/h2-9H,1H3,(H,20,24)(H,21,22,23,25).
What are the key properties of N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 86942028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).