2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid

C32H26Cl2FN3O6S — CID 145100726

IUPAC2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(F)c2nc([C@]3(O)[C@@H]4CC5[C@@H]6[C@](OCc7c(-c8c(Cl)cccc8Cl)noc7C7CC7)(C4)C[C@]563)sc2c1
InChIInChI=1S/C32H26Cl2FN3O6S/c33-18-2-1-3-19(34)23(18)24-16(26(44-38-24)13-4-5-13)11-43-30-9-15-8-17-27(30)31(17,12-30)32(15,42)29-37-25-20(35)6-14(7-21(25)45-29)28(41)36-10-22(39)40/h1-3,6-7,13,15,17,27,42H,4-5,8-12H2,(H,36,41)(H,39,40)/t15-,17?,27-,30+,31+,32-/m1/s1
InChIKeyROQQIZDXLNRLRT-PJVLWHBTSA-N
MW670.55 g/mol
LogP6.29
Rot. Bonds9

About 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid

2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid (PubChem CID 145100726) has the molecular formula C32H26Cl2FN3O6S and a molecular weight of 670.55 g/mol. Its IUPAC name is 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
PubChem CID145100726
Molecular FormulaC32H26Cl2FN3O6S
Molecular Weight670.55 g/mol
Exact Mass669.09
IUPAC Name2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(F)c2nc([C@]3(O)[C@@H]4CC5[C@@H]6[C@](OCc7c(-c8c(Cl)cccc8Cl)noc7C7CC7)(C4)C[C@]563)sc2c1
InChIInChI=1S/C32H26Cl2FN3O6S/c33-18-2-1-3-19(34)23(18)24-16(26(44-38-24)13-4-5-13)11-43-30-9-15-8-17-27(30)31(17,12-30)32(15,42)29-37-25-20(35)6-14(7-21(25)45-29)28(41)36-10-22(39)40/h1-3,6-7,13,15,17,27,42H,4-5,8-12H2,(H,36,41)(H,39,40)/t15-,17?,27-,30+,31+,32-/m1/s1
InChIKeyROQQIZDXLNRLRT-PJVLWHBTSA-N
XLogP6.29
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.55
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[(1R,4S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxy-2,2-dimethylcyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 121410759
(1R,5S)-8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-3-ol;2-[(1R,5S)-8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-hydroxy-3-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 159934990
N-[2-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazol-6-yl]formamide
CID 121425363
2-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138584930
2-[(1R,2S,3R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-hydroxy-2-tricyclo[3.2.1.03,6]octanyl]-1,3-benzothiazole-6-carbaldehyde
CID 130388868
2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 155401768
2-[3-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 140726425
2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 130294779
2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
CID 134416622
2-[[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138601968
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 121420744
2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
CID 118421702

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid (CID 145100726) is 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1cc(F)c2nc([C@]3(O)[C@@H]4CC5[C@@H]6[C@](OCc7c(-c8c(Cl)cccc8Cl)noc7C7CC7)(C4)C[C@]563)sc2c1.
What is the InChIKey of 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?
The InChIKey is ROQQIZDXLNRLRT-PJVLWHBTSA-N. The full InChI is InChI=1S/C32H26Cl2FN3O6S/c33-18-2-1-3-19(34)23(18)24-16(26(44-38-24)13-4-5-13)11-43-30-9-15-8-17-27(30)31(17,12-30)32(15,42)29-37-25-20(35)6-14(7-21(25)45-29)28(41)36-10-22(39)40/h1-3,6-7,13,15,17,27,42H,4-5,8-12H2,(H,36,41)(H,39,40)/t15-,17?,27-,30+,31+,32-/m1/s1.
What are the key properties of 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?
2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid has a molecular weight of 670.55 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 145100726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).