2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid

C30H29Cl2N5O4S — CID 138471200

IUPAC2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(C2CCOC2)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)nnn3C3CC3)sc2c1
InChIInChI=1S/C30H29Cl2N5O4S/c31-21-2-1-3-22(32)26(21)28-23(37(35-34-28)18-4-5-18)14-41-24-11-19-8-17(24)12-36(19)30-33-27-20(15-6-7-40-13-15)9-16(29(38)39)10-25(27)42-30/h1-3,9-10,15,17-19,24H,4-8,11-14H2,(H,38,39)/t15?,17-,19-,24+/m0/s1
InChIKeyDFSGXBDSWLTDGP-LMTDUNLZSA-N
MW626.57 g/mol
LogP6.58
Rot. Bonds8

About 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid

2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 138471200) has the molecular formula C30H29Cl2N5O4S and a molecular weight of 626.57 g/mol. Its IUPAC name is 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID138471200
Molecular FormulaC30H29Cl2N5O4S
Molecular Weight626.57 g/mol
Exact Mass625.13
IUPAC Name2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(C2CCOC2)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)nnn3C3CC3)sc2c1
InChIInChI=1S/C30H29Cl2N5O4S/c31-21-2-1-3-22(32)26(21)28-23(37(35-34-28)18-4-5-18)14-41-24-11-19-8-17(24)12-36(19)30-33-27-20(15-6-7-40-13-15)9-16(29(38)39)10-25(27)42-30/h1-3,9-10,15,17-19,24H,4-8,11-14H2,(H,38,39)/t15?,17-,19-,24+/m0/s1
InChIKeyDFSGXBDSWLTDGP-LMTDUNLZSA-N
XLogP6.58
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.57
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
CID 142545450
2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
CID 138485985
4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid
CID 139345712
2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid
CID 155922369
2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-ethoxy-1,3-benzothiazole-6-carboxylic acid
CID 139345483
methyl 4-cyclobutyl-2-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylate
CID 175692871
methyl 4-cyclobutyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylate
CID 139364997
2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid
CID 175901363
2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid
CID 142545508
2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane
CID 142545451
2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-cyclopropylsulfonyl-4-fluoro-1,3-benzothiazole-6-carboxamide
CID 139345161
2-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1,3-benzothiazole
CID 175813208

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid (CID 138471200) is 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(C2CCOC2)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)nnn3C3CC3)sc2c1.
What is the InChIKey of 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is DFSGXBDSWLTDGP-LMTDUNLZSA-N. The full InChI is InChI=1S/C30H29Cl2N5O4S/c31-21-2-1-3-22(32)26(21)28-23(37(35-34-28)18-4-5-18)14-41-24-11-19-8-17(24)12-36(19)30-33-27-20(15-6-7-40-13-15)9-16(29(38)39)10-25(27)42-30/h1-3,9-10,15,17-19,24H,4-8,11-14H2,(H,38,39)/t15?,17-,19-,24+/m0/s1.
What are the key properties of 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid?
2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 626.57 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5R)-5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxolan-3-yl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 138471200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).