2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one

C14H12N4OS — CID 145130276

IUPAC2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one
SMILESC/C(=N\Nc1nc2ccccc2s1)c1cc(=O)cc[nH]1
InChIInChI=1S/C14H12N4OS/c1-9(12-8-10(19)6-7-15-12)17-18-14-16-11-4-2-3-5-13(11)20-14/h2-8H,1H3,(H,15,19)(H,16,18)/b17-9+
InChIKeyNXDSHUDVNFYZFD-RQZCQDPDSA-N
MW284.34 g/mol
LogP2.82
Rot. Bonds3

About 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one

2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one (PubChem CID 145130276) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one
PubChem CID145130276
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one
SMILESC/C(=N\Nc1nc2ccccc2s1)c1cc(=O)cc[nH]1
InChIInChI=1S/C14H12N4OS/c1-9(12-8-10(19)6-7-15-12)17-18-14-16-11-4-2-3-5-13(11)20-14/h2-8H,1H3,(H,15,19)(H,16,18)/b17-9+
InChIKeyNXDSHUDVNFYZFD-RQZCQDPDSA-N
XLogP2.82
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
N-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
N-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 9017093
N-(1-pyridin-3-ylethylideneamino)-1,3-benzothiazol-2-amine
CID 4283631
N-[(E)-1-pyrimidin-4-ylethylideneamino]-1,3-benzothiazol-2-amine
CID 5351439
N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine
CID 9017037
3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one
CID 126798842
6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid
CID 78168402
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine
CID 9017097
2-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135739401
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
N-[1-(4-phenylmethoxyphenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 3249853

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one?
The IUPAC name of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one (CID 145130276) is 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one.
What is the SMILES notation for 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one?
The canonical SMILES for 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one is C/C(=N\Nc1nc2ccccc2s1)c1cc(=O)cc[nH]1.
What is the InChIKey of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one?
The InChIKey is NXDSHUDVNFYZFD-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-9(12-8-10(19)6-7-15-12)17-18-14-16-11-4-2-3-5-13(11)20-14/h2-8H,1H3,(H,15,19)(H,16,18)/b17-9+.
What are the key properties of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one?
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one has a molecular weight of 284.34 g/mol, XLogP of 2.82, 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]-1H-pyridin-4-one is sourced from PubChem (CID 145130276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).