N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide

C14H12F2N2OS — CID 5096233

IUPACN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC#CCn1/c(=N/C(=O)CCC)sc2cc(F)cc(F)c21
InChIInChI=1S/C14H12F2N2OS/c1-3-5-12(19)17-14-18(6-4-2)13-10(16)7-9(15)8-11(13)20-14/h2,7-8H,3,5-6H2,1H3/b17-14-
InChIKeyHNPZNAFSPWPZBC-VKAVYKQESA-N
MW294.33 g/mol
LogP2.84
Rot. Bonds3

About N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 5096233) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID5096233
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC#CCn1/c(=N/C(=O)CCC)sc2cc(F)cc(F)c21
InChIInChI=1S/C14H12F2N2OS/c1-3-5-12(19)17-14-18(6-4-2)13-10(16)7-9(15)8-11(13)20-14/h2,7-8H,3,5-6H2,1H3/b17-14-
InChIKeyHNPZNAFSPWPZBC-VKAVYKQESA-N
XLogP2.84
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 4099448
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43945366
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953967
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dimethylamino)benzamide
CID 4147800
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7161781
2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide
CID 43945386
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 3326877
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151120
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3546243
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7152833
4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4676821
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849607

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide (CID 5096233) is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide is C#CCn1/c(=N/C(=O)CCC)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is HNPZNAFSPWPZBC-VKAVYKQESA-N. The full InChI is InChI=1S/C14H12F2N2OS/c1-3-5-12(19)17-14-18(6-4-2)13-10(16)7-9(15)8-11(13)20-14/h2,7-8H,3,5-6H2,1H3/b17-14-.
What are the key properties of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 294.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 5096233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).