2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one

C20H16N2O5S — CID 58061512

IUPAC2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(Oc2nc3ccc([N+](=O)[O-])cc3s2)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H16N2O5S/c1-2-11-3-5-13(10-14(11)19-16(23)7-8-17(19)24)27-20-21-15-6-4-12(22(25)26)9-18(15)28-20/h3-6,9-10,23H,2,7-8H2,1H3
InChIKeyYCDTZXDACDZHLH-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.19
Rot. Bonds5

About 2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one

2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 58061512) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID58061512
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(Oc2nc3ccc([N+](=O)[O-])cc3s2)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H16N2O5S/c1-2-11-3-5-13(10-14(11)19-16(23)7-8-17(19)24)27-20-21-15-6-4-12(22(25)26)9-18(15)28-20/h3-6,9-10,23H,2,7-8H2,1H3
InChIKeyYCDTZXDACDZHLH-UHFFFAOYSA-N
XLogP5.19
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole
CID 56575187
4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061301
2-[2-ethyl-5-(4-fluorophenoxy)phenyl]-3-hydroxycyclohex-2-en-1-one
CID 58061168
2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione
CID 123577163
2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole
CID 56575862
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123995758
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061359
benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate
CID 11359429

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one (CID 58061512) is 2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one is CCc1ccc(Oc2nc3ccc([N+](=O)[O-])cc3s2)cc1C1=C(O)CCC1=O.
What is the InChIKey of 2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is YCDTZXDACDZHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-2-11-3-5-13(10-14(11)19-16(23)7-8-17(19)24)27-20-21-15-6-4-12(22(25)26)9-18(15)28-20/h3-6,9-10,23H,2,7-8H2,1H3.
What are the key properties of 2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one?
2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 396.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 58061512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).