N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide

C19H13F6N3O3S — CID 2820248

IUPACN'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide
SMILESO=C(CC1Sc2ccccc2NC1=O)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F6N3O3S/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)16(30)28-27-15(29)8-14-17(31)26-12-3-1-2-4-13(12)32-14/h1-7,14H,8H2,(H,26,31)(H,27,29)(H,28,30)
InChIKeyHFCQGGJZTRVPRX-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.99
Rot. Bonds3

About N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide

N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide (PubChem CID 2820248) has the molecular formula C19H13F6N3O3S and a molecular weight of 477.39 g/mol. Its IUPAC name is N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound NameN'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide
PubChem CID2820248
Molecular FormulaC19H13F6N3O3S
Molecular Weight477.39 g/mol
Exact Mass477.06
IUPAC NameN'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide
SMILESO=C(CC1Sc2ccccc2NC1=O)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F6N3O3S/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)16(30)28-27-15(29)8-14-17(31)26-12-3-1-2-4-13(12)32-14/h1-7,14H,8H2,(H,26,31)(H,27,29)(H,28,30)
InChIKeyHFCQGGJZTRVPRX-UHFFFAOYSA-N
XLogP3.99
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 24634893
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 3147420
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2852355
2,5-dimethyl-N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]furan-3-carbohydrazide
CID 4787467
1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea
CID 2820270
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
CID 9470831
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate
CID 42927248
N'-[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]benzohydrazide
CID 27350767

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide?
The IUPAC name of N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide (CID 2820248) is N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide.
What is the SMILES notation for N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide?
The canonical SMILES for N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide is O=C(CC1Sc2ccccc2NC1=O)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide?
The InChIKey is HFCQGGJZTRVPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O3S/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)16(30)28-27-15(29)8-14-17(31)26-12-3-1-2-4-13(12)32-14/h1-7,14H,8H2,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide?
N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide has a molecular weight of 477.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 2820248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).