2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene

C22H13NO2S — CID 122688539

IUPAC2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESC#Cc1cccc(C(=O)O)c1-c1ccc2ncsc2c1.c1cc2cc-2c1
InChIInChI=1S/C16H9NO2S.C6H4/c1-2-10-4-3-5-12(16(18)19)15(10)11-6-7-13-14(8-11)20-9-17-13;1-2-5-4-6(5)3-1/h1,3-9H,(H,18,19);1-4H
InChIKeyZBNPCUSTFHFTQL-UHFFFAOYSA-N
MW355.42 g/mol
LogP5.31
Rot. Bonds2

About 2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene

2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 122688539) has the molecular formula C22H13NO2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID122688539
Molecular FormulaC22H13NO2S
Molecular Weight355.42 g/mol
Exact Mass355.07
IUPAC Name2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESC#Cc1cccc(C(=O)O)c1-c1ccc2ncsc2c1.c1cc2cc-2c1
InChIInChI=1S/C16H9NO2S.C6H4/c1-2-10-4-3-5-12(16(18)19)15(10)11-6-7-13-14(8-11)20-9-17-13;1-2-5-4-6(5)3-1/h1,3-9H,(H,18,19);1-4H
InChIKeyZBNPCUSTFHFTQL-UHFFFAOYSA-N
XLogP5.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid
CID 118078129
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
CID 150178179
2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid
CID 68517724
2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 166332946
2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078429
2-[(1,3-benzothiazol-6-ylamino)methyl]benzoic acid
CID 107805893
2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid
CID 87873083
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate
CID 118078033
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid
CID 89077786
2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid
CID 87528998
1,3-benzothiazol-6-yl hydrogen carbonate
CID 91502581
6-(4-methoxyphenyl)-1,3-benzothiazole
CID 91124365

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of 2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 122688539) is 2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for 2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene is C#Cc1cccc(C(=O)O)c1-c1ccc2ncsc2c1.c1cc2cc-2c1.
What is the InChIKey of 2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is ZBNPCUSTFHFTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO2S.C6H4/c1-2-10-4-3-5-12(16(18)19)15(10)11-6-7-13-14(8-11)20-9-17-13;1-2-5-4-6(5)3-1/h1,3-9H,(H,18,19);1-4H.
What are the key properties of 2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 355.42 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 122688539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).