1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone

C17H14N2O4S2 — CID 1340440

IUPAC1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
SMILESCCOc1ccc2nc(Sc3ccc(C(C)=O)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C17H14N2O4S2/c1-3-23-12-5-6-13-16(9-12)25-17(18-13)24-15-7-4-11(10(2)20)8-14(15)19(21)22/h4-9H,3H2,1-2H3
InChIKeyRCANCUOOEYZSCJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.96
Rot. Bonds6

About 1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone

1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone (PubChem CID 1340440) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
PubChem CID1340440
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
SMILESCCOc1ccc2nc(Sc3ccc(C(C)=O)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C17H14N2O4S2/c1-3-23-12-5-6-13-16(9-12)25-17(18-13)24-15-7-4-11(10(2)20)8-14(15)19(21)22/h4-9H,3H2,1-2H3
InChIKeyRCANCUOOEYZSCJ-UHFFFAOYSA-N
XLogP4.96
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone (CID 1340440) is 1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone is CCOc1ccc2nc(Sc3ccc(C(C)=O)cc3[N+](=O)[O-])sc2c1.
What is the InChIKey of 1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone?
The InChIKey is RCANCUOOEYZSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c1-3-23-12-5-6-13-16(9-12)25-17(18-13)24-15-7-4-11(10(2)20)8-14(15)19(21)22/h4-9H,3H2,1-2H3.
What are the key properties of 1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone?
1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone has a molecular weight of 374.44 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 1340440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).