2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid

C27H25N3O3S — CID 57113334

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid
SMILESCc1ccc(C(=O)C(Cc2ccc(N(C)C)cc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1C
InChIInChI=1S/C27H25N3O3S/c1-16-5-8-20(13-17(16)2)26(31)22(14-18-6-10-21(11-7-18)30(3)4)25(27(32)33)19-9-12-23-24(15-19)29-34-28-23/h5-13,15H,14H2,1-4H3,(H,32,33)
InChIKeyNQYDOUXPVAMYHF-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.34
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid (PubChem CID 57113334) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid
PubChem CID57113334
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid
SMILESCc1ccc(C(=O)C(Cc2ccc(N(C)C)cc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1C
InChIInChI=1S/C27H25N3O3S/c1-16-5-8-20(13-17(16)2)26(31)22(14-18-6-10-21(11-7-18)30(3)4)25(27(32)33)19-9-12-23-24(15-19)29-34-28-23/h5-13,15H,14H2,1-4H3,(H,32,33)
InChIKeyNQYDOUXPVAMYHF-UHFFFAOYSA-N
XLogP5.34
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid (CID 57113334) is 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid is Cc1ccc(C(=O)C(Cc2ccc(N(C)C)cc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1C.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is NQYDOUXPVAMYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-16-5-8-20(13-17(16)2)26(31)22(14-18-6-10-21(11-7-18)30(3)4)25(27(32)33)19-9-12-23-24(15-19)29-34-28-23/h5-13,15H,14H2,1-4H3,(H,32,33).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 471.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 57113334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).