2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol

C15H13N3OS — CID 135775137

IUPAC2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1nc2ccccc2s1)c1ccccc1O
InChIInChI=1S/C15H13N3OS/c1-10(11-6-2-4-8-13(11)19)17-18-15-16-12-7-3-5-9-14(12)20-15/h2-9,19H,1H3,(H,16,18)/b17-10+
InChIKeyFCOKIXXAAMPRTG-LICLKQGHSA-N
MW283.36 g/mol
LogP3.84
Rot. Bonds3

About 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol

2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol (PubChem CID 135775137) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol
PubChem CID135775137
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1nc2ccccc2s1)c1ccccc1O
InChIInChI=1S/C15H13N3OS/c1-10(11-6-2-4-8-13(11)19)17-18-15-16-12-7-3-5-9-14(12)20-15/h2-9,19H,1H3,(H,16,18)/b17-10+
InChIKeyFCOKIXXAAMPRTG-LICLKQGHSA-N
XLogP3.84
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol (CID 135775137) is 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol is C/C(=N\Nc1nc2ccccc2s1)c1ccccc1O.
What is the InChIKey of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol?
The InChIKey is FCOKIXXAAMPRTG-LICLKQGHSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10(11-6-2-4-8-13(11)19)17-18-15-16-12-7-3-5-9-14(12)20-15/h2-9,19H,1H3,(H,16,18)/b17-10+.
What are the key properties of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol?
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol has a molecular weight of 283.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135775137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).