2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid

C17H20N2O5S — CID 138689501

IUPAC2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
SMILESCC(C)Oc1cc(C(=O)O)cc2sc(N3C[C@@H]4[C@H](C3)OC[C@@H]4O)nc12
InChIInChI=1S/C17H20N2O5S/c1-8(2)24-12-3-9(16(21)22)4-14-15(12)18-17(25-14)19-5-10-11(20)7-23-13(10)6-19/h3-4,8,10-11,13,20H,5-7H2,1-2H3,(H,21,22)/t10-,11-,13-/m0/s1
InChIKeyFOTFFDZFWSXQHN-GVXVVHGQSA-N
MW364.42 g/mol
LogP1.98
Rot. Bonds4

About 2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid

2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 138689501) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
PubChem CID138689501
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
SMILESCC(C)Oc1cc(C(=O)O)cc2sc(N3C[C@@H]4[C@H](C3)OC[C@@H]4O)nc12
InChIInChI=1S/C17H20N2O5S/c1-8(2)24-12-3-9(16(21)22)4-14-15(12)18-17(25-14)19-5-10-11(20)7-23-13(10)6-19/h3-4,8,10-11,13,20H,5-7H2,1-2H3,(H,21,22)/t10-,11-,13-/m0/s1
InChIKeyFOTFFDZFWSXQHN-GVXVVHGQSA-N
XLogP1.98
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 139316021
2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 138719493
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 134411273
2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide
CID 152987370
2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid
CID 155641368
CID 162020458
CID 162020458
2-[[(1S,3R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]-methylamino]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 139407029
2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid
CID 170131576
2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 130294462
2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate
CID 161302028
(4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 121127866
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903711

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid (CID 138689501) is 2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid is CC(C)Oc1cc(C(=O)O)cc2sc(N3C[C@@H]4[C@H](C3)OC[C@@H]4O)nc12.
What is the InChIKey of 2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is FOTFFDZFWSXQHN-GVXVVHGQSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-8(2)24-12-3-9(16(21)22)4-14-15(12)18-17(25-14)19-5-10-11(20)7-23-13(10)6-19/h3-4,8,10-11,13,20H,5-7H2,1-2H3,(H,21,22)/t10-,11-,13-/m0/s1.
What are the key properties of 2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?
2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 138689501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).