4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide

C15H12N4O2S2 — CID 57300758

IUPAC4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide
SMILESNC(=O)c1ccc(N(S)C(=O)Nc2ccc3scnc3c2)cc1
InChIInChI=1S/C15H12N4O2S2/c16-14(20)9-1-4-11(5-2-9)19(22)15(21)18-10-3-6-13-12(7-10)17-8-23-13/h1-8,22H,(H2,16,20)(H,18,21)
InChIKeyGACJRAXYPIQOSV-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.28
Rot. Bonds3

About 4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide

4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide (PubChem CID 57300758) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide.

Molecular Properties

Compound Name4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide
PubChem CID57300758
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Name4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide
SMILESNC(=O)c1ccc(N(S)C(=O)Nc2ccc3scnc3c2)cc1
InChIInChI=1S/C15H12N4O2S2/c16-14(20)9-1-4-11(5-2-9)19(22)15(21)18-10-3-6-13-12(7-10)17-8-23-13/h1-8,22H,(H2,16,20)(H,18,21)
InChIKeyGACJRAXYPIQOSV-UHFFFAOYSA-N
XLogP3.28
TPSA88.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide?
The IUPAC name of 4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide (CID 57300758) is 4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide.
What is the SMILES notation for 4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide?
The canonical SMILES for 4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide is NC(=O)c1ccc(N(S)C(=O)Nc2ccc3scnc3c2)cc1.
What is the InChIKey of 4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide?
The InChIKey is GACJRAXYPIQOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c16-14(20)9-1-4-11(5-2-9)19(22)15(21)18-10-3-6-13-12(7-10)17-8-23-13/h1-8,22H,(H2,16,20)(H,18,21).
What are the key properties of 4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide?
4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide has a molecular weight of 344.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide is sourced from PubChem (CID 57300758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).