(4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol

C15H17BrN2O2S — CID 67971150

IUPAC(4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol
SMILESNC1=NC2(CS1)c1cc(Br)ccc1O[C@H]1CC(O)CC[C@@H]12
InChIInChI=1S/C15H17BrN2O2S/c16-8-1-4-12-11(5-8)15(7-21-14(17)18-15)10-3-2-9(19)6-13(10)20-12/h1,4-5,9-10,13,19H,2-3,6-7H2,(H2,17,18)/t9?,10-,13-,15?/m0/s1
InChIKeyGXRLBIMWMXKMAM-JTMGSUHQSA-N
MW369.28 g/mol
LogP2.63
Rot. Bonds

About (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol

(4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol (PubChem CID 67971150) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol.

Molecular Properties

Compound Name(4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol
PubChem CID67971150
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name(4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol
SMILESNC1=NC2(CS1)c1cc(Br)ccc1O[C@H]1CC(O)CC[C@@H]12
InChIInChI=1S/C15H17BrN2O2S/c16-8-1-4-12-11(5-8)15(7-21-14(17)18-15)10-3-2-9(19)6-13(10)20-12/h1,4-5,9-10,13,19H,2-3,6-7H2,(H2,17,18)/t9?,10-,13-,15?/m0/s1
InChIKeyGXRLBIMWMXKMAM-JTMGSUHQSA-N
XLogP2.63
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol with MolForge

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Related Compounds

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
(4aS,9S,9aR)-2'-amino-7-bromo-2-(5-chloro-3-pyridinyl)spiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-thiazole]-2-ol
CID 67971161
(4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67950041
7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67971598
(4aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67950215
(4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67949956
(3S,4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67971178
(4aS,10R)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 163739028
(4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67971881
(4aS,9aR)-7-bromo-2-ethoxyspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67607126
3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436631
2'-amino-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2-ol
CID 67617895

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol?
The IUPAC name of (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol (CID 67971150) is (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol.
What is the SMILES notation for (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol?
The canonical SMILES for (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol is NC1=NC2(CS1)c1cc(Br)ccc1O[C@H]1CC(O)CC[C@@H]12.
What is the InChIKey of (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol?
The InChIKey is GXRLBIMWMXKMAM-JTMGSUHQSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c16-8-1-4-12-11(5-8)15(7-21-14(17)18-15)10-3-2-9(19)6-13(10)20-12/h1,4-5,9-10,13,19H,2-3,6-7H2,(H2,17,18)/t9?,10-,13-,15?/m0/s1.
What are the key properties of (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol?
(4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol has a molecular weight of 369.28 g/mol, XLogP of 2.63, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol is sourced from PubChem (CID 67971150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).