(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

C20H19BrClN3O2S — CID 67971161

IUPAC(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
SMILESNC1=N[C@]2(CS1)c1cc(Br)ccc1O[C@H]1CCC(O)(c3cncc(Cl)c3)C[C@@H]12
InChIInChI=1S/C20H19BrClN3O2S/c21-12-1-2-16-14(6-12)20(10-28-18(23)25-20)15-7-19(26,4-3-17(15)27-16)11-5-13(22)9-24-8-11/h1-2,5-6,8-9,15,17,26H,3-4,7,10H2,(H2,23,25)/t15-,17-,19?,20+/m0/s1
InChIKeyXBLDDGJNASHQHX-ITQZNNSKSA-N
MW480.82 g/mol
LogP4.20
Rot. Bonds1

About (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

(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 (PubChem CID 67971161) has the molecular formula C20H19BrClN3O2S and a molecular weight of 480.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67971161
Molecular FormulaC20H19BrClN3O2S
Molecular Weight480.82 g/mol
Exact Mass479.01
IUPAC Name(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
SMILESNC1=N[C@]2(CS1)c1cc(Br)ccc1O[C@H]1CCC(O)(c3cncc(Cl)c3)C[C@@H]12
InChIInChI=1S/C20H19BrClN3O2S/c21-12-1-2-16-14(6-12)20(10-28-18(23)25-20)15-7-19(26,4-3-17(15)27-16)11-5-13(22)9-24-8-11/h1-2,5-6,8-9,15,17,26H,3-4,7,10H2,(H2,23,25)/t15-,17-,19?,20+/m0/s1
InChIKeyXBLDDGJNASHQHX-ITQZNNSKSA-N
XLogP4.20
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.82
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

2'-amino-7-methyl-2-pyridin-3-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-thiazole]-2-ol
CID 123200724
(4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol
CID 67971150
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
(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
7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67950034
(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
(2S,4aS,9S,9aR)-2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67970940
(2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67950123
(4aS,10S,10aS)-8-(5-chloro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67971208
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@]2(CS1)c1cc(Br)ccc1O[C@H]1CCC(O)(c3cncc(Cl)c3)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is XBLDDGJNASHQHX-ITQZNNSKSA-N. The full InChI is InChI=1S/C20H19BrClN3O2S/c21-12-1-2-16-14(6-12)20(10-28-18(23)25-20)15-7-19(26,4-3-17(15)27-16)11-5-13(22)9-24-8-11/h1-2,5-6,8-9,15,17,26H,3-4,7,10H2,(H2,23,25)/t15-,17-,19?,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.82 g/mol, XLogP of 4.20, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67971161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).