3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C23H17ClF3N3O2S — CID 136595174

IUPAC3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCSc4cc(C5=CCC(C(F)(F)F)C=C5)ccc43)cc2Cl)no1
InChIInChI=1S/C23H17ClF3N3O2S/c24-18-12-16(6-7-17(18)21-28-22(31)32-29-21)30-9-10-33-20-11-14(3-8-19(20)30)13-1-4-15(5-2-13)23(25,26)27/h1-4,6-8,11-12,15H,5,9-10H2,(H,28,29,31)
InChIKeyRPRFVTRSTOBNDC-UHFFFAOYSA-N
MW491.92 g/mol
LogP6.45
Rot. Bonds3

About 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136595174) has the molecular formula C23H17ClF3N3O2S and a molecular weight of 491.92 g/mol. Its IUPAC name is 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136595174
Molecular FormulaC23H17ClF3N3O2S
Molecular Weight491.92 g/mol
Exact Mass491.07
IUPAC Name3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCSc4cc(C5=CCC(C(F)(F)F)C=C5)ccc43)cc2Cl)no1
InChIInChI=1S/C23H17ClF3N3O2S/c24-18-12-16(6-7-17(18)21-28-22(31)32-29-21)30-9-10-33-20-11-14(3-8-19(20)30)13-1-4-15(5-2-13)23(25,26)27/h1-4,6-8,11-12,15H,5,9-10H2,(H,28,29,31)
InChIKeyRPRFVTRSTOBNDC-UHFFFAOYSA-N
XLogP6.45
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.92
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136595174) is 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(N3CCSc4cc(C5=CCC(C(F)(F)F)C=C5)ccc43)cc2Cl)no1.
What is the InChIKey of 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is RPRFVTRSTOBNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2S/c24-18-12-16(6-7-17(18)21-28-22(31)32-29-21)30-9-10-33-20-11-14(3-8-19(20)30)13-1-4-15(5-2-13)23(25,26)27/h1-4,6-8,11-12,15H,5,9-10H2,(H,28,29,31).
What are the key properties of 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 491.92 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136595174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).