6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole

C15H12N2O3S — CID 143429124

IUPAC6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole
SMILESCOc1ccc2nc(C3=CC=C([N+](=O)[O-])C=CC3)sc2c1
InChIInChI=1S/C15H12N2O3S/c1-20-12-7-8-13-14(9-12)21-15(16-13)10-3-2-4-11(6-5-10)17(18)19/h2,4-9H,3H2,1H3
InChIKeyIDYVOYYKEODDKN-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.81
Rot. Bonds3

About 6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole

6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole (PubChem CID 143429124) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole
PubChem CID143429124
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole
SMILESCOc1ccc2nc(C3=CC=C([N+](=O)[O-])C=CC3)sc2c1
InChIInChI=1S/C15H12N2O3S/c1-20-12-7-8-13-14(9-12)21-15(16-13)10-3-2-4-11(6-5-10)17(18)19/h2,4-9H,3H2,1H3
InChIKeyIDYVOYYKEODDKN-UHFFFAOYSA-N
XLogP3.81
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Ethoxzolamide
CID 3295
2-Amino-6-methoxybenzothiazole
CID 15630
2-(4-Methoxyphenyl)benzothiazole
CID 95753
2-(2-Methoxyphenyl)benzothiazole
CID 95764
6-Methoxy-2-methylbenzothiazole
CID 76254
4-(6-Methoxy-1,3-benzothiazol-2-yl)aniline
CID 391870
6-Methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole
CID 46885193
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
Benzothiazole, 6-methoxy-2,5-dimethyl-
CID 114285
2-Chloro-6-ethoxybenzo[d]thiazole
CID 350015
2-Cyano-6-methoxy benzothiazole
CID 342109
2-(2-Fluorophenyl)-6-Methoxy-1,3-Benzothiazole
CID 25232189

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole (CID 143429124) is 6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole is COc1ccc2nc(C3=CC=C([N+](=O)[O-])C=CC3)sc2c1.
What is the InChIKey of 6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole?
The InChIKey is IDYVOYYKEODDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-20-12-7-8-13-14(9-12)21-15(16-13)10-3-2-4-11(6-5-10)17(18)19/h2,4-9H,3H2,1H3.
What are the key properties of 6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole?
6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole has a molecular weight of 300.34 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 143429124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).