2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid

C22H17N3O3S — CID 68913921

IUPAC2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid
SMILESO=C(Nc1cc(C=CN2SNc3ccccc32)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C22H17N3O3S/c26-21(16-6-2-1-3-7-16)23-19-14-15(10-11-17(19)22(27)28)12-13-25-20-9-5-4-8-18(20)24-29-25/h1-14,24H,(H,23,26)(H,27,28)
InChIKeyCXBPKKPGVIHRLJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.10
Rot. Bonds5

About 2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid

2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid (PubChem CID 68913921) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid
PubChem CID68913921
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid
SMILESO=C(Nc1cc(C=CN2SNc3ccccc32)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C22H17N3O3S/c26-21(16-6-2-1-3-7-16)23-19-14-15(10-11-17(19)22(27)28)12-13-25-20-9-5-4-8-18(20)24-29-25/h1-14,24H,(H,23,26)(H,27,28)
InChIKeyCXBPKKPGVIHRLJ-UHFFFAOYSA-N
XLogP5.10
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-4-[(E)-2-(3,5-dichlorophenyl)ethenyl]benzoic acid
CID 69093707
2-[(4-chlorobenzoyl)amino]-4-(2-phenylethenyl)benzoic acid
CID 174534912
4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175255475
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175252681
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
2-benzamido-4-(3,4-difluorophenyl)benzoic acid
CID 67342195
bis(2-benzamidobenzoic acid);piperazine
CID 3045073
tert-butyl 2-benzamido-4-[2-(2-oxo-1,3-dihydroindol-6-yl)ethenyl]benzoate
CID 67343578
tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
CID 174534950
calcium bis(5-benzamido-2-carboxyphenolate)
CID 54676902
2-benzamido-4-(phenoxymethyl)benzoic acid
CID 69330554
2,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 161042789

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid?
The IUPAC name of 2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid (CID 68913921) is 2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid is O=C(Nc1cc(C=CN2SNc3ccccc32)ccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid?
The InChIKey is CXBPKKPGVIHRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-21(16-6-2-1-3-7-16)23-19-14-15(10-11-17(19)22(27)28)12-13-25-20-9-5-4-8-18(20)24-29-25/h1-14,24H,(H,23,26)(H,27,28).
What are the key properties of 2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid?
2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid has a molecular weight of 403.46 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid is sourced from PubChem (CID 68913921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).