2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid

C22H15N3O5S2 — CID 70288331

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid
SMILESCc1csc(C(=O)C(Cc2ccc([N+](=O)[O-])cc2)=C(C(=O)O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C22H15N3O5S2/c1-12-8-19(31-11-12)21(26)16(9-13-2-5-15(6-3-13)25(29)30)20(22(27)28)14-4-7-17-18(10-14)24-32-23-17/h2-8,10-11H,9H2,1H3,(H,27,28)
InChIKeyWOZKWLZVAVRILJ-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.93
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid (PubChem CID 70288331) has the molecular formula C22H15N3O5S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid
PubChem CID70288331
Molecular FormulaC22H15N3O5S2
Molecular Weight465.51 g/mol
Exact Mass465.05
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid
SMILESCc1csc(C(=O)C(Cc2ccc([N+](=O)[O-])cc2)=C(C(=O)O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C22H15N3O5S2/c1-12-8-19(31-11-12)21(26)16(9-13-2-5-15(6-3-13)25(29)30)20(22(27)28)14-4-7-17-18(10-14)24-32-23-17/h2-8,10-11H,9H2,1H3,(H,27,28)
InChIKeyWOZKWLZVAVRILJ-UHFFFAOYSA-N
XLogP4.93
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56981563
2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid
CID 57196459
2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(3,4,5-trimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
CID 57109257
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
CID 10173856
2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid
CID 73412305
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
CID 74953225
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
CID 10152810
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate
CID 91930983
2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid
CID 57285764
2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56992215
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid
CID 56990735

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid (CID 70288331) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid is Cc1csc(C(=O)C(Cc2ccc([N+](=O)[O-])cc2)=C(C(=O)O)c2ccc3nsnc3c2)c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid?
The InChIKey is WOZKWLZVAVRILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5S2/c1-12-8-19(31-11-12)21(26)16(9-13-2-5-15(6-3-13)25(29)30)20(22(27)28)14-4-7-17-18(10-14)24-32-23-17/h2-8,10-11H,9H2,1H3,(H,27,28).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid has a molecular weight of 465.51 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70288331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).