ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate

C25H28Cl2N2O4S — CID 138602329

IUPACethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(CCCCCOCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C
InChIInChI=1S/C25H28Cl2N2O4S/c1-3-32-25(30)24-15(2)28-20(34-24)10-5-4-6-13-31-14-17-22(29-33-23(17)16-11-12-16)21-18(26)8-7-9-19(21)27/h7-9,16H,3-6,10-14H2,1-2H3
InChIKeyNTPFCCWCRTWHOS-UHFFFAOYSA-N
MW523.48 g/mol
LogP7.40
Rot. Bonds12

About ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 138602329) has the molecular formula C25H28Cl2N2O4S and a molecular weight of 523.48 g/mol. Its IUPAC name is ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID138602329
Molecular FormulaC25H28Cl2N2O4S
Molecular Weight523.48 g/mol
Exact Mass522.11
IUPAC Nameethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(CCCCCOCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C
InChIInChI=1S/C25H28Cl2N2O4S/c1-3-32-25(30)24-15(2)28-20(34-24)10-5-4-6-13-31-14-17-22(29-33-23(17)16-11-12-16)21-18(26)8-7-9-19(21)27/h7-9,16H,3-6,10-14H2,1-2H3
InChIKeyNTPFCCWCRTWHOS-UHFFFAOYSA-N
XLogP7.40
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 138601974
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
6-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]hexan-1-ol
CID 138602342
ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 57389847
5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid
CID 166876532
ethyl 2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 130319438
methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate
CID 138602259
ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate
CID 134480462
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate
CID 121418834
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
CID 155297915
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[4-(4-propan-2-ylphenyl)cyclohexyl]oxymethyl]-1,2-oxazole
CID 118240912

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 138602329) is ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(CCCCCOCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C.
What is the InChIKey of ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NTPFCCWCRTWHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4S/c1-3-32-25(30)24-15(2)28-20(34-24)10-5-4-6-13-31-14-17-22(29-33-23(17)16-11-12-16)21-18(26)8-7-9-19(21)27/h7-9,16H,3-6,10-14H2,1-2H3.
What are the key properties of ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 523.48 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pentyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 138602329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).