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

C31H32Cl2N2O5S — CID 161302029

IUPACmethyl 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
SMILESCOC(=O)c1cc(OC(C)C)c2nc(C[C@@H]3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)sc2c1
InChIInChI=1S/C31H32Cl2N2O5S/c1-16(2)39-24-13-19(31(36)37-3)14-25-29(24)34-26(41-25)12-17-7-10-20(11-17)38-15-21-28(35-40-30(21)18-8-9-18)27-22(32)5-4-6-23(27)33/h4-6,13-14,16-18,20H,7-12,15H2,1-3H3/t17-,20?/m1/s1
InChIKeyVYGCVUPWKMQZKD-DIAVIDTQSA-N
MW615.58 g/mol
LogP8.64
Rot. Bonds10

About 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

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 (PubChem CID 161302029) has the molecular formula C31H32Cl2N2O5S and a molecular weight of 615.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID161302029
Molecular FormulaC31H32Cl2N2O5S
Molecular Weight615.58 g/mol
Exact Mass614.14
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(OC(C)C)c2nc(C[C@@H]3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)sc2c1
InChIInChI=1S/C31H32Cl2N2O5S/c1-16(2)39-24-13-19(31(36)37-3)14-25-29(24)34-26(41-25)12-17-7-10-20(11-17)38-15-21-28(35-40-30(21)18-8-9-18)27-22(32)5-4-6-23(27)33/h4-6,13-14,16-18,20H,7-12,15H2,1-3H3/t17-,20?/m1/s1
InChIKeyVYGCVUPWKMQZKD-DIAVIDTQSA-N
XLogP8.64
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(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
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
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
methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]hexan-2-yl-ethylamino]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
CID 142320433
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-[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
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
4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid
CID 134528781

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 161302029) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(OC(C)C)c2nc(C[C@@H]3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)sc2c1.
What is the InChIKey of 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?
The InChIKey is VYGCVUPWKMQZKD-DIAVIDTQSA-N. The full InChI is InChI=1S/C31H32Cl2N2O5S/c1-16(2)39-24-13-19(31(36)37-3)14-25-29(24)34-26(41-25)12-17-7-10-20(11-17)38-15-21-28(35-40-30(21)18-8-9-18)27-22(32)5-4-6-23(27)33/h4-6,13-14,16-18,20H,7-12,15H2,1-3H3/t17-,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 615.58 g/mol, XLogP of 8.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161302029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).