4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide

C19H16F3N3O4S — CID 18275527

IUPAC4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
SMILESO=C(COc1cccc(C(F)(F)F)c1)NNC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)12-2-1-3-13(9-12)29-10-17(27)24-25-18(28)11-4-5-15-14(8-11)23-16(26)6-7-30-15/h1-5,8-9H,6-7,10H2,(H,23,26)(H,24,27)(H,25,28)
InChIKeyOGJMASDLBQEFHY-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.98
Rot. Bonds4

About 4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide

4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide (PubChem CID 18275527) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide.

Molecular Properties

Compound Name4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
PubChem CID18275527
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
SMILESO=C(COc1cccc(C(F)(F)F)c1)NNC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)12-2-1-3-13(9-12)29-10-17(27)24-25-18(28)11-4-5-15-14(8-11)23-16(26)6-7-30-15/h1-5,8-9H,6-7,10H2,(H,23,26)(H,24,27)(H,25,28)
InChIKeyOGJMASDLBQEFHY-UHFFFAOYSA-N
XLogP2.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 18159222
4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 22831162
3-pyrrol-1-yl-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]benzohydrazide
CID 60605892
4-(difluoromethoxy)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]benzohydrazide
CID 7943250
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8607464
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 37175840
3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 26289464
N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322
N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide
CID 2548184
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2536454
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
2-(3-oxo-1,4-benzothiazin-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]acetohydrazide
CID 55377611

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The IUPAC name of 4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide (CID 18275527) is 4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide.
What is the SMILES notation for 4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The canonical SMILES for 4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide is O=C(COc1cccc(C(F)(F)F)c1)NNC(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of 4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The InChIKey is OGJMASDLBQEFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c20-19(21,22)12-2-1-3-13(9-12)29-10-17(27)24-25-18(28)11-4-5-15-14(8-11)23-16(26)6-7-30-15/h1-5,8-9H,6-7,10H2,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of 4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide has a molecular weight of 439.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide is sourced from PubChem (CID 18275527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).