2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole

C15H12N2O4S — CID 23085740

IUPAC2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3s2)c(OC)c1
InChIInChI=1S/C15H12N2O4S/c1-20-10-4-5-11(13(8-10)21-2)15-16-12-7-9(17(18)19)3-6-14(12)22-15/h3-8H,1-2H3
InChIKeyDRSCMQIEHGXMOA-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.89
Rot. Bonds4

About 2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole

2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole (PubChem CID 23085740) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole
PubChem CID23085740
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3s2)c(OC)c1
InChIInChI=1S/C15H12N2O4S/c1-20-10-4-5-11(13(8-10)21-2)15-16-12-7-9(17(18)19)3-6-14(12)22-15/h3-8H,1-2H3
InChIKeyDRSCMQIEHGXMOA-UHFFFAOYSA-N
XLogP3.89
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline
CID 63110987
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
4-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720
2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929767
2-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]-5-nitro-1,3-benzothiazole
CID 47020816
2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-ol
CID 116889764
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576
2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole
CID 15027862
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole (CID 23085740) is 2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole is COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3s2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole?
The InChIKey is DRSCMQIEHGXMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-20-10-4-5-11(13(8-10)21-2)15-16-12-7-9(17(18)19)3-6-14(12)22-15/h3-8H,1-2H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole?
2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole has a molecular weight of 316.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 23085740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).