2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C32H38FN3O4S — CID 118421801

IUPAC2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
SMILESC[C@@H]1C(c2noc(C3CC3)c2COC2CC3CC[C@@H](C2)N3c2nc3c(F)cc(C(=O)O)cc3s2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C32H38FN3O4S/c1-15-22(10-18-11-24(15)32(18,2)3)27-23(29(40-35-27)16-4-5-16)14-39-21-12-19-6-7-20(13-21)36(19)31-34-28-25(33)8-17(30(37)38)9-26(28)41-31/h8-9,15-16,18-22,24H,4-7,10-14H2,1-3H3,(H,37,38)/t15-,18-,19+,20?,21?,22?,24-/m1/s1
InChIKeyDTYIMWUWJJNSQQ-GIMORLKRSA-N
MW579.74 g/mol
LogP7.50
Rot. Bonds7

About 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 118421801) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
PubChem CID118421801
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC Name2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
SMILESC[C@@H]1C(c2noc(C3CC3)c2COC2CC3CC[C@@H](C2)N3c2nc3c(F)cc(C(=O)O)cc3s2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C32H38FN3O4S/c1-15-22(10-18-11-24(15)32(18,2)3)27-23(29(40-35-27)16-4-5-16)14-39-21-12-19-6-7-20(13-21)36(19)31-34-28-25(33)8-17(30(37)38)9-26(28)41-31/h8-9,15-16,18-22,24H,4-7,10-14H2,1-3H3,(H,37,38)/t15-,18-,19+,20?,21?,22?,24-/m1/s1
InChIKeyDTYIMWUWJJNSQQ-GIMORLKRSA-N
XLogP7.50
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 118421801) is 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is C[C@@H]1C(c2noc(C3CC3)c2COC2CC3CC[C@@H](C2)N3c2nc3c(F)cc(C(=O)O)cc3s2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is DTYIMWUWJJNSQQ-GIMORLKRSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-15-22(10-18-11-24(15)32(18,2)3)27-23(29(40-35-27)16-4-5-16)14-39-21-12-19-6-7-20(13-21)36(19)31-34-28-25(33)8-17(30(37)38)9-26(28)41-31/h8-9,15-16,18-22,24H,4-7,10-14H2,1-3H3,(H,37,38)/t15-,18-,19+,20?,21?,22?,24-/m1/s1.
What are the key properties of 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 579.74 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-[[5-cyclopropyl-3-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 118421801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).