N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C18H14ClF3N2O3S — CID 37175840

IUPACN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)Nc3cc(Cl)ccc3OCC(F)(F)F)cc2N1
InChIInChI=1S/C18H14ClF3N2O3S/c19-11-2-3-14(27-9-18(20,21)22)12(8-11)24-17(26)10-1-4-15-13(7-10)23-16(25)5-6-28-15/h1-4,7-8H,5-6,9H2,(H,23,25)(H,24,26)
InChIKeyIQKJCXPEXSQXCE-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.97
Rot. Bonds4

About N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 37175840) has the molecular formula C18H14ClF3N2O3S and a molecular weight of 430.84 g/mol. Its IUPAC name is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID37175840
Molecular FormulaC18H14ClF3N2O3S
Molecular Weight430.84 g/mol
Exact Mass430.04
IUPAC NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)Nc3cc(Cl)ccc3OCC(F)(F)F)cc2N1
InChIInChI=1S/C18H14ClF3N2O3S/c19-11-2-3-14(27-9-18(20,21)22)12(8-11)24-17(26)10-1-4-15-13(7-10)23-16(25)5-6-28-15/h1-4,7-8H,5-6,9H2,(H,23,25)(H,24,26)
InChIKeyIQKJCXPEXSQXCE-UHFFFAOYSA-N
XLogP4.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29411119
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-fluorobenzamide
CID 30473788
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide
CID 30473938
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-iodobenzamide
CID 55520956
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 134027334
N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 30755493
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 55699288
4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 18275527
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]furan-3-carboxamide
CID 37175499
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292145
N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17482927
N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 37175840) is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is O=C1CCSc2ccc(C(=O)Nc3cc(Cl)ccc3OCC(F)(F)F)cc2N1.
What is the InChIKey of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is IQKJCXPEXSQXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3S/c19-11-2-3-14(27-9-18(20,21)22)12(8-11)24-17(26)10-1-4-15-13(7-10)23-16(25)5-6-28-15/h1-4,7-8H,5-6,9H2,(H,23,25)(H,24,26).
What are the key properties of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 430.84 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 37175840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).