[[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate

C13H8FN3O2S — CID 4730577

IUPAC[[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate
SMILESCc1csc(C(C#N)=NOC(=O)c2ccccc2F)n1
InChIInChI=1S/C13H8FN3O2S/c1-8-7-20-12(16-8)11(6-15)17-19-13(18)9-4-2-3-5-10(9)14/h2-5,7H,1H3
InChIKeySKPNDMFKATZKKB-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.68
Rot. Bonds3

About [[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate

[[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate (PubChem CID 4730577) has the molecular formula C13H8FN3O2S and a molecular weight of 289.29 g/mol. Its IUPAC name is [[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate.

Molecular Properties

Compound Name[[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate
PubChem CID4730577
Molecular FormulaC13H8FN3O2S
Molecular Weight289.29 g/mol
Exact Mass289.03
IUPAC Name[[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate
SMILESCc1csc(C(C#N)=NOC(=O)c2ccccc2F)n1
InChIInChI=1S/C13H8FN3O2S/c1-8-7-20-12(16-8)11(6-15)17-19-13(18)9-4-2-3-5-10(9)14/h2-5,7H,1H3
InChIKeySKPNDMFKATZKKB-UHFFFAOYSA-N
XLogP2.68
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-1,3-thiazole-2-carbonyl)benzoic acid
CID 66731461
ethyl 2-[(4-methyl-1,3-thiazole-2-carbonyl)amino]benzoate
CID 110696258
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
N-(2-fluoroanilino)-4-hydroxy-1,3-thiazole-2-carboximidoyl cyanide
CID 4737678
4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 150721183
(2Z)-2-[(3Z)-3-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]isoindol-1-ylidene]-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
CID 143079146
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-hydroxybenzohydrazide
CID 8811401
[[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate
CID 2951755
2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile
CID 70567374
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
2-(2-fluorophenyl)-4-methyl-1,3-thiazole
CID 53443450
3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
CID 55100048

Frequently Asked Questions

What is the IUPAC name of [[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate?
The IUPAC name of [[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate (CID 4730577) is [[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate.
What is the SMILES notation for [[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate?
The canonical SMILES for [[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate is Cc1csc(C(C#N)=NOC(=O)c2ccccc2F)n1.
What is the InChIKey of [[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate?
The InChIKey is SKPNDMFKATZKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2S/c1-8-7-20-12(16-8)11(6-15)17-19-13(18)9-4-2-3-5-10(9)14/h2-5,7H,1H3.
What are the key properties of [[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate?
[[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate has a molecular weight of 289.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate is sourced from PubChem (CID 4730577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).