3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one

C16H13N3O3S — CID 54318661

IUPAC3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one
SMILESCC(=O)C(=Cc1cccc([N+](=O)[O-])c1)N1NSc2ccccc21
InChIInChI=1S/C16H13N3O3S/c1-11(20)15(10-12-5-4-6-13(9-12)19(21)22)18-14-7-2-3-8-16(14)23-17-18/h2-10,17H,1H3
InChIKeySQAWYOQSKZMUMK-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.56
Rot. Bonds4

About 3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one

3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one (PubChem CID 54318661) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one
PubChem CID54318661
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one
SMILESCC(=O)C(=Cc1cccc([N+](=O)[O-])c1)N1NSc2ccccc21
InChIInChI=1S/C16H13N3O3S/c1-11(20)15(10-12-5-4-6-13(9-12)19(21)22)18-14-7-2-3-8-16(14)23-17-18/h2-10,17H,1H3
InChIKeySQAWYOQSKZMUMK-UHFFFAOYSA-N
XLogP3.56
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
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(Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one
CID 67850763
1-(3-nitrophenyl)prop-1-en-2-yl acetate
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4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
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(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
(E)-2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 6232705
2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926309
4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one
CID 54475869
3-(3-nitrophenyl)prop-2-enamide
CID 692292

Frequently Asked Questions

What is the IUPAC name of 3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one?
The IUPAC name of 3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one (CID 54318661) is 3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for 3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one?
The canonical SMILES for 3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one is CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)N1NSc2ccccc21.
What is the InChIKey of 3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one?
The InChIKey is SQAWYOQSKZMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-11(20)15(10-12-5-4-6-13(9-12)19(21)22)18-14-7-2-3-8-16(14)23-17-18/h2-10,17H,1H3.
What are the key properties of 3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one?
3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one has a molecular weight of 327.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 54318661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).