2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

C14H11ClFN3O2S — CID 72719974

IUPAC2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
SMILESO=C1NCCCc2nc(NC(=O)c3c(F)cccc3Cl)sc21
InChIInChI=1S/C14H11ClFN3O2S/c15-7-3-1-4-8(16)10(7)12(20)19-14-18-9-5-2-6-17-13(21)11(9)22-14/h1,3-4H,2,5-6H2,(H,17,21)(H,18,19,20)
InChIKeyPUTODBAKSLVBOZ-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.86
Rot. Bonds2

About 2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (PubChem CID 72719974) has the molecular formula C14H11ClFN3O2S and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
PubChem CID72719974
Molecular FormulaC14H11ClFN3O2S
Molecular Weight339.78 g/mol
Exact Mass339.02
IUPAC Name2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
SMILESO=C1NCCCc2nc(NC(=O)c3c(F)cccc3Cl)sc21
InChIInChI=1S/C14H11ClFN3O2S/c15-7-3-1-4-8(16)10(7)12(20)19-14-18-9-5-2-6-17-13(21)11(9)22-14/h1,3-4H,2,5-6H2,(H,17,21)(H,18,19,20)
InChIKeyPUTODBAKSLVBOZ-UHFFFAOYSA-N
XLogP2.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (CID 72719974) is 2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is O=C1NCCCc2nc(NC(=O)c3c(F)cccc3Cl)sc21.
What is the InChIKey of 2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The InChIKey is PUTODBAKSLVBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2S/c15-7-3-1-4-8(16)10(7)12(20)19-14-18-9-5-2-6-17-13(21)11(9)22-14/h1,3-4H,2,5-6H2,(H,17,21)(H,18,19,20).
What are the key properties of 2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide has a molecular weight of 339.78 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is sourced from PubChem (CID 72719974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).