1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole

C23H17N3O3S — CID 46855990

IUPAC1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole
SMILESCOc1ccc(-c2c(-c3ccc(C)cc3)nc3sc4ccc([N+](=O)[O-])cc4n23)cc1
InChIInChI=1S/C23H17N3O3S/c1-14-3-5-15(6-4-14)21-22(16-7-10-18(29-2)11-8-16)25-19-13-17(26(27)28)9-12-20(19)30-23(25)24-21/h3-13H,1-2H3
InChIKeyMFOGZZFLXWDYPR-UHFFFAOYSA-N
MW415.47 g/mol
LogP6.11
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole

1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole (PubChem CID 46855990) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole
PubChem CID46855990
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole
SMILESCOc1ccc(-c2c(-c3ccc(C)cc3)nc3sc4ccc([N+](=O)[O-])cc4n23)cc1
InChIInChI=1S/C23H17N3O3S/c1-14-3-5-15(6-4-14)21-22(16-7-10-18(29-2)11-8-16)25-19-13-17(26(27)28)9-12-20(19)30-23(25)24-21/h3-13H,1-2H3
InChIKeyMFOGZZFLXWDYPR-UHFFFAOYSA-N
XLogP6.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 56.11
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

7-chloro-1-(4-methoxyphenyl)-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 176904355
2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 19209671
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
6-methoxy-2-(3-nitrophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 19209639
2,3-bis(4-methylphenyl)-6-nitroquinoxaline
CID 2970023
2-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 137320011
2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 8780968
2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878469
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 16850954
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole
CID 135007214

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole (CID 46855990) is 1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole is COc1ccc(-c2c(-c3ccc(C)cc3)nc3sc4ccc([N+](=O)[O-])cc4n23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole?
The InChIKey is MFOGZZFLXWDYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-14-3-5-15(6-4-14)21-22(16-7-10-18(29-2)11-8-16)25-19-13-17(26(27)28)9-12-20(19)30-23(25)24-21/h3-13H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole?
1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole has a molecular weight of 415.47 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 46855990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).