N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide

C17H18BrF2N3O2S — CID 123890602

IUPACN-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide
SMILESNC1=NC2(CS1)c1cc(Br)ccc1OC1CCC(NC(=O)C(F)F)CC12
InChIInChI=1S/C17H18BrF2N3O2S/c18-8-1-3-12-10(5-8)17(7-26-16(21)23-17)11-6-9(2-4-13(11)25-12)22-15(24)14(19)20/h1,3,5,9,11,13-14H,2,4,6-7H2,(H2,21,23)(H,22,24)
InChIKeyDMCBXTROVOGETA-UHFFFAOYSA-N
MW446.32 g/mol
LogP3.02
Rot. Bonds2

About N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide

N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide (PubChem CID 123890602) has the molecular formula C17H18BrF2N3O2S and a molecular weight of 446.32 g/mol. Its IUPAC name is N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide
PubChem CID123890602
Molecular FormulaC17H18BrF2N3O2S
Molecular Weight446.32 g/mol
Exact Mass445.03
IUPAC NameN-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide
SMILESNC1=NC2(CS1)c1cc(Br)ccc1OC1CCC(NC(=O)C(F)F)CC12
InChIInChI=1S/C17H18BrF2N3O2S/c18-8-1-3-12-10(5-8)17(7-26-16(21)23-17)11-6-9(2-4-13(11)25-12)22-15(24)14(19)20/h1,3,5,9,11,13-14H,2,4,6-7H2,(H2,21,23)(H,22,24)
InChIKeyDMCBXTROVOGETA-UHFFFAOYSA-N
XLogP3.02
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide?
The IUPAC name of N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide (CID 123890602) is N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide.
What is the SMILES notation for N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide?
The canonical SMILES for N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide is NC1=NC2(CS1)c1cc(Br)ccc1OC1CCC(NC(=O)C(F)F)CC12.
What is the InChIKey of N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide?
The InChIKey is DMCBXTROVOGETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N3O2S/c18-8-1-3-12-10(5-8)17(7-26-16(21)23-17)11-6-9(2-4-13(11)25-12)22-15(24)14(19)20/h1,3,5,9,11,13-14H,2,4,6-7H2,(H2,21,23)(H,22,24).
What are the key properties of N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide?
N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide has a molecular weight of 446.32 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2-yl)-2,2-difluoroacetamide is sourced from PubChem (CID 123890602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).