2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone

C22H16N2O3S — CID 159116442

IUPAC2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone
SMILESCc1c(CC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C22H16N2O3S/c1-14-16(13-20(25)15-9-11-17(12-10-15)24(26)27)5-4-6-18(14)22-23-19-7-2-3-8-21(19)28-22/h2-12H,13H2,1H3
InChIKeyPBALSPIPQSRZNV-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.61
Rot. Bonds5

About 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone

2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone (PubChem CID 159116442) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone
PubChem CID159116442
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone
SMILESCc1c(CC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C22H16N2O3S/c1-14-16(13-20(25)15-9-11-17(12-10-15)24(26)27)5-4-6-18(14)22-23-19-7-2-3-8-21(19)28-22/h2-12H,13H2,1H3
InChIKeyPBALSPIPQSRZNV-UHFFFAOYSA-N
XLogP5.61
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.61
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

2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 159132459
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 110830164
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
(E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2217476
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1293093
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
CID 148599275
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081
N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide
CID 7733341
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone (CID 159116442) is 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone is Cc1c(CC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is PBALSPIPQSRZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S/c1-14-16(13-20(25)15-9-11-17(12-10-15)24(26)27)5-4-6-18(14)22-23-19-7-2-3-8-21(19)28-22/h2-12H,13H2,1H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone?
2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 388.45 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 159116442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).