ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate

C26H23ClN2O4S — CID 50900484

IUPACethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)C1=NOC2(c3ccc(OC)cc3)CC(c3ccc(Cl)cc3)Sc3ccccc3N12
InChIInChI=1S/C26H23ClN2O4S/c1-3-32-25(30)24-28-33-26(18-10-14-20(31-2)15-11-18)16-23(17-8-12-19(27)13-9-17)34-22-7-5-4-6-21(22)29(24)26/h4-15,23H,3,16H2,1-2H3
InChIKeyZWGJSMOMWFKNIZ-UHFFFAOYSA-N
MW495.00 g/mol
LogP6.15
Rot. Bonds5

About ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate

ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate (PubChem CID 50900484) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate
PubChem CID50900484
Molecular FormulaC26H23ClN2O4S
Molecular Weight495.00 g/mol
Exact Mass494.11
IUPAC Nameethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)C1=NOC2(c3ccc(OC)cc3)CC(c3ccc(Cl)cc3)Sc3ccccc3N12
InChIInChI=1S/C26H23ClN2O4S/c1-3-32-25(30)24-28-33-26(18-10-14-20(31-2)15-11-18)16-23(17-8-12-19(27)13-9-17)34-22-7-5-4-6-21(22)29(24)26/h4-15,23H,3,16H2,1-2H3
InChIKeyZWGJSMOMWFKNIZ-UHFFFAOYSA-N
XLogP6.15
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 99641087
(4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 98924650
4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 11058915
4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 45034659
ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604740
1,3a-bis(4-chlorophenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139228637
2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 4145870
ethyl 4-[4-(4-chlorophenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845250
ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate
CID 68716053
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate
CID 15944881

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate (CID 50900484) is ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate is CCOC(=O)C1=NOC2(c3ccc(OC)cc3)CC(c3ccc(Cl)cc3)Sc3ccccc3N12.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate?
The InChIKey is ZWGJSMOMWFKNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c1-3-32-25(30)24-28-33-26(18-10-14-20(31-2)15-11-18)16-23(17-8-12-19(27)13-9-17)34-22-7-5-4-6-21(22)29(24)26/h4-15,23H,3,16H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate?
ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate has a molecular weight of 495.00 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate is sourced from PubChem (CID 50900484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).