1,3-benzothiazole;formamide

C8H8N2OS — CID 160548939

IUPAC1,3-benzothiazole;formamide
SMILESNC=O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.CH3NO/c1-2-4-7-6(3-1)8-5-9-7;2-1-3/h1-5H;1H,(H2,2,3)
InChIKeyQXUNCBREMZZGLJ-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.40
Rot. Bonds

About 1,3-benzothiazole;formamide

1,3-benzothiazole;formamide (PubChem CID 160548939) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 1,3-benzothiazole;formamide.

Molecular Properties

Compound Name1,3-benzothiazole;formamide
PubChem CID160548939
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name1,3-benzothiazole;formamide
SMILESNC=O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.CH3NO/c1-2-4-7-6(3-1)8-5-9-7;2-1-3/h1-5H;1H,(H2,2,3)
InChIKeyQXUNCBREMZZGLJ-UHFFFAOYSA-N
XLogP1.40
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazole;thiohydroxylamine
CID 174771488
octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;trihydrochloride
CID 162189976
1,3-benzothiazole;zinc
CID 66588590
azane;1,3-benzothiazole
CID 68815700
calcium;1,3-benzothiazole;hydride
CID 174565212
1,3-benzothiazole;sulfuric acid
CID 174851582
1,3-benzothiazole;(Z)-but-2-enedioic acid
CID 162315554
1,3-benzothiazole;quinoxaline
CID 139508476
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
1,3-benzothiazole;sulfurous acid;hydrate
CID 70542963
tricalcium;1,3-benzothiazole;diphosphate
CID 175746475

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;formamide?
The IUPAC name of 1,3-benzothiazole;formamide (CID 160548939) is 1,3-benzothiazole;formamide.
What is the SMILES notation for 1,3-benzothiazole;formamide?
The canonical SMILES for 1,3-benzothiazole;formamide is NC=O.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;formamide?
The InChIKey is QXUNCBREMZZGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.CH3NO/c1-2-4-7-6(3-1)8-5-9-7;2-1-3/h1-5H;1H,(H2,2,3).
What are the key properties of 1,3-benzothiazole;formamide?
1,3-benzothiazole;formamide has a molecular weight of 180.23 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;formamide is sourced from PubChem (CID 160548939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).