2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

C19H20ClFN4O4S — CID 177251410

IUPAC2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESCn1ncc(Cl)c1CC1c2cc(F)ccc2S(=O)(=O)N1CC1CC2(CNC(=O)O2)C1
InChIInChI=1S/C19H20ClFN4O4S/c1-24-16(14(20)8-23-24)5-15-13-4-12(21)2-3-17(13)30(27,28)25(15)9-11-6-19(7-11)10-22-18(26)29-19/h2-4,8,11,15H,5-7,9-10H2,1H3,(H,22,26)
InChIKeyPLJVGSNHCMBFMO-UHFFFAOYSA-N
MW454.91 g/mol
LogP2.39
Rot. Bonds4

About 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 177251410) has the molecular formula C19H20ClFN4O4S and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
PubChem CID177251410
Molecular FormulaC19H20ClFN4O4S
Molecular Weight454.91 g/mol
Exact Mass454.09
IUPAC Name2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESCn1ncc(Cl)c1CC1c2cc(F)ccc2S(=O)(=O)N1CC1CC2(CNC(=O)O2)C1
InChIInChI=1S/C19H20ClFN4O4S/c1-24-16(14(20)8-23-24)5-15-13-4-12(21)2-3-17(13)30(27,28)25(15)9-11-6-19(7-11)10-22-18(26)29-19/h2-4,8,11,15H,5-7,9-10H2,1H3,(H,22,26)
InChIKeyPLJVGSNHCMBFMO-UHFFFAOYSA-N
XLogP2.39
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (CID 177251410) is 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is Cn1ncc(Cl)c1CC1c2cc(F)ccc2S(=O)(=O)N1CC1CC2(CNC(=O)O2)C1.
What is the InChIKey of 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The InChIKey is PLJVGSNHCMBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O4S/c1-24-16(14(20)8-23-24)5-15-13-4-12(21)2-3-17(13)30(27,28)25(15)9-11-6-19(7-11)10-22-18(26)29-19/h2-4,8,11,15H,5-7,9-10H2,1H3,(H,22,26).
What are the key properties of 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 454.91 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 177251410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).