3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

C21H15N3O4S — CID 7948430

IUPAC3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4S/c1-13-11-14(7-10-18(13)24(26)27)20(25)23-21-22-17-9-8-16(12-19(17)29-21)28-15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23,25)
InChIKeyYTIJIJHXHSMKDU-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.56
Rot. Bonds5

About 3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 7948430) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID7948430
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4S/c1-13-11-14(7-10-18(13)24(26)27)20(25)23-21-22-17-9-8-16(12-19(17)29-21)28-15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23,25)
InChIKeyYTIJIJHXHSMKDU-UHFFFAOYSA-N
XLogP5.56
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.56
H-Bond Donors ≤ 51
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

4-acetamido-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 8749066
N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948379
3-(dimethylsulfamoyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 4800277
3-phenoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235422
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
2,5-dimethyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 71890744
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 7543008
cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 97016318
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide
CID 108737916
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (CID 7948430) is 3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is Cc1cc(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is YTIJIJHXHSMKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-13-11-14(7-10-18(13)24(26)27)20(25)23-21-22-17-9-8-16(12-19(17)29-21)28-15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23,25).
What are the key properties of 3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 405.44 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 7948430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).