2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate

C15H11N2O4S2- — CID 135787655

IUPAC2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1[S-]
InChIInChI=1S/C15H12N2O4S2/c18-14(16-11-6-2-3-7-12(11)22)9-17-15(19)10-5-1-4-8-13(10)23(17,20)21/h1-8,22H,9H2,(H,16,18)/p-1
InChIKeyMQZBJIOZZWOLLH-UHFFFAOYSA-M
MW347.40 g/mol
LogP1.38
Rot. Bonds3

About 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate

2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate (PubChem CID 135787655) has the molecular formula C15H11N2O4S2- and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate.

Molecular Properties

Compound Name2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
PubChem CID135787655
Molecular FormulaC15H11N2O4S2-
Molecular Weight347.40 g/mol
Exact Mass347.02
IUPAC Name2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1[S-]
InChIInChI=1S/C15H12N2O4S2/c18-14(16-11-6-2-3-7-12(11)22)9-17-15(19)10-5-1-4-8-13(10)23(17,20)21/h1-8,22H,9H2,(H,16,18)/p-1
InChIKeyMQZBJIOZZWOLLH-UHFFFAOYSA-M
XLogP1.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 959550
N-[(2-fluorophenyl)carbamoyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7794342
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3886099
N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2210518
N-(3-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 892331
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 6501514
N-(4-methyl-1,3-thiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7422975
N-(tert-butylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2092208
N-(3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4291348
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate?
The IUPAC name of 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate (CID 135787655) is 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate.
What is the SMILES notation for 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate?
The canonical SMILES for 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate is O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1[S-].
What is the InChIKey of 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate?
The InChIKey is MQZBJIOZZWOLLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N2O4S2/c18-14(16-11-6-2-3-7-12(11)22)9-17-15(19)10-5-1-4-8-13(10)23(17,20)21/h1-8,22H,9H2,(H,16,18)/p-1.
What are the key properties of 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate?
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate has a molecular weight of 347.40 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate is sourced from PubChem (CID 135787655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).