(7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one

C18H13ClF3NO3S — CID 162546076

IUPAC(7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one
SMILESO=C1C[C@H](c2ccccc2)N2[C@](C(F)(F)F)(C1)c1cc(Cl)ccc1S2(=O)=O
InChIInChI=1S/C18H13ClF3NO3S/c19-12-6-7-16-14(8-12)17(18(20,21)22)10-13(24)9-15(23(17)27(16,25)26)11-4-2-1-3-5-11/h1-8,15H,9-10H2/t15-,17-/m1/s1
InChIKeyUTFNTJQHDCCHDP-NVXWUHKLSA-N
MW415.82 g/mol
LogP4.21
Rot. Bonds1

About (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one

(7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one (PubChem CID 162546076) has the molecular formula C18H13ClF3NO3S and a molecular weight of 415.82 g/mol. Its IUPAC name is (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one.

Molecular Properties

Compound Name(7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one
PubChem CID162546076
Molecular FormulaC18H13ClF3NO3S
Molecular Weight415.82 g/mol
Exact Mass415.03
IUPAC Name(7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one
SMILESO=C1C[C@H](c2ccccc2)N2[C@](C(F)(F)F)(C1)c1cc(Cl)ccc1S2(=O)=O
InChIInChI=1S/C18H13ClF3NO3S/c19-12-6-7-16-14(8-12)17(18(20,21)22)10-13(24)9-15(23(17)27(16,25)26)11-4-2-1-3-5-11/h1-8,15H,9-10H2/t15-,17-/m1/s1
InChIKeyUTFNTJQHDCCHDP-NVXWUHKLSA-N
XLogP4.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one?
The IUPAC name of (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one (CID 162546076) is (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one.
What is the SMILES notation for (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one?
The canonical SMILES for (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one is O=C1C[C@H](c2ccccc2)N2[C@](C(F)(F)F)(C1)c1cc(Cl)ccc1S2(=O)=O.
What is the InChIKey of (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one?
The InChIKey is UTFNTJQHDCCHDP-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H13ClF3NO3S/c19-12-6-7-16-14(8-12)17(18(20,21)22)10-13(24)9-15(23(17)27(16,25)26)11-4-2-1-3-5-11/h1-8,15H,9-10H2/t15-,17-/m1/s1.
What are the key properties of (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one?
(7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one has a molecular weight of 415.82 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10aR)-2-chloro-5,5-dioxo-7-phenyl-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one is sourced from PubChem (CID 162546076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).