methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate

C27H24Cl2FN5O3S — CID 134416929

IUPACmethyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(N3NCC4C(NCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC43)sc2c1
InChIInChI=1S/C27H24Cl2FN5O3S/c1-37-26(36)13-7-18(30)24-21(8-13)39-27(33-24)35-20-9-19(14(20)11-32-35)31-10-15-23(34-38-25(15)12-5-6-12)22-16(28)3-2-4-17(22)29/h2-4,7-8,12,14,19-20,31-32H,5-6,9-11H2,1H3
InChIKeyBTHYYLDUPKTLOW-UHFFFAOYSA-N
MW588.49 g/mol
LogP5.93
Rot. Bonds7

About methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate

methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate (PubChem CID 134416929) has the molecular formula C27H24Cl2FN5O3S and a molecular weight of 588.49 g/mol. Its IUPAC name is methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
PubChem CID134416929
Molecular FormulaC27H24Cl2FN5O3S
Molecular Weight588.49 g/mol
Exact Mass587.10
IUPAC Namemethyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(N3NCC4C(NCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC43)sc2c1
InChIInChI=1S/C27H24Cl2FN5O3S/c1-37-26(36)13-7-18(30)24-21(8-13)39-27(33-24)35-20-9-19(14(20)11-32-35)31-10-15-23(34-38-25(15)12-5-6-12)22-16(28)3-2-4-17(22)29/h2-4,7-8,12,14,19-20,31-32H,5-6,9-11H2,1H3
InChIKeyBTHYYLDUPKTLOW-UHFFFAOYSA-N
XLogP5.93
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1R,4S,6R)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 153418845
[(4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139364947
[(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139345693
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
methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 59054314
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide
CID 134411231
[(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139365047
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
methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate
CID 139473779
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-[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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate (CID 134416929) is methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(F)c2nc(N3NCC4C(NCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC43)sc2c1.
What is the InChIKey of methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?
The InChIKey is BTHYYLDUPKTLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN5O3S/c1-37-26(36)13-7-18(30)24-21(8-13)39-27(33-24)35-20-9-19(14(20)11-32-35)31-10-15-23(34-38-25(15)12-5-6-12)22-16(28)3-2-4-17(22)29/h2-4,7-8,12,14,19-20,31-32H,5-6,9-11H2,1H3.
What are the key properties of methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?
methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate has a molecular weight of 588.49 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 134416929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).