2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione

C21H19NO4S — CID 123577163

IUPAC2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione
SMILESCCc1ccc(Oc2nc3ccc(OC)cc3s2)cc1C1C(=O)CCC1=O
InChIInChI=1S/C21H19NO4S/c1-3-12-4-5-14(10-15(12)20-17(23)8-9-18(20)24)26-21-22-16-7-6-13(25-2)11-19(16)27-21/h4-7,10-11,20H,3,8-9H2,1-2H3
InChIKeyYCMLMMIPSSHNRJ-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione

2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione (PubChem CID 123577163) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione
PubChem CID123577163
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione
SMILESCCc1ccc(Oc2nc3ccc(OC)cc3s2)cc1C1C(=O)CCC1=O
InChIInChI=1S/C21H19NO4S/c1-3-12-4-5-14(10-15(12)20-17(23)8-9-18(20)24)26-21-22-16-7-6-13(25-2)11-19(16)27-21/h4-7,10-11,20H,3,8-9H2,1-2H3
InChIKeyYCMLMMIPSSHNRJ-UHFFFAOYSA-N
XLogP4.68
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91211692
4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123995758
4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91295041
2-(4-methoxyphenoxy)-1,3-benzothiazol-6-amine
CID 55176124
4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91370093
N-methoxy-2-[4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]propanamide
CID 126644718
2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one
CID 58061512
(6-methoxy-1,3-benzothiazol-2-yl)oxy-methylphosphinic acid
CID 175512314
4-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 58061573
CID 158604119
CID 158604119
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione?
The IUPAC name of 2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione (CID 123577163) is 2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione is CCc1ccc(Oc2nc3ccc(OC)cc3s2)cc1C1C(=O)CCC1=O.
What is the InChIKey of 2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione?
The InChIKey is YCMLMMIPSSHNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-3-12-4-5-14(10-15(12)20-17(23)8-9-18(20)24)26-21-22-16-7-6-13(25-2)11-19(16)27-21/h4-7,10-11,20H,3,8-9H2,1-2H3.
What are the key properties of 2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione?
2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione has a molecular weight of 381.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione is sourced from PubChem (CID 123577163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).