N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide

C12H13FN2OS — CID 2151144

IUPACN-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCCC(=O)/N=c1\sc2cccc(F)c2n1C
InChIInChI=1S/C12H13FN2OS/c1-3-5-10(16)14-12-15(2)11-8(13)6-4-7-9(11)17-12/h4,6-7H,3,5H2,1-2H3/b14-12-
InChIKeyCQMSJPUAVGBAMK-OWBHPGMISA-N
MW252.31 g/mol
LogP2.61
Rot. Bonds2

About N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide

N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 2151144) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID2151144
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC NameN-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCCC(=O)/N=c1\sc2cccc(F)c2n1C
InChIInChI=1S/C12H13FN2OS/c1-3-5-10(16)14-12-15(2)11-8(13)6-4-7-9(11)17-12/h4,6-7H,3,5H2,1-2H3/b14-12-
InChIKeyCQMSJPUAVGBAMK-OWBHPGMISA-N
XLogP2.61
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-N-(4-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide
CID 2151125
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2312355
N-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-propenamide
CID 830668
(Z)-N-(4,6-difluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)cyclopropanecarboxamide
CID 2151109
(E)-N-(3,6-dimethylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 2312317
S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3245907
2-chloro-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3685735
N'-[(2E)-3-methyl-1,3-benzothiazol-2(3H)-ylidene]propanohydrazide
CID 5968519
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-(phenylsulfonyl)acetamide
CID 18573234
N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 656374
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 2151118
S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3490356

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide (CID 2151144) is N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide is CCCC(=O)/N=c1\sc2cccc(F)c2n1C.
What is the InChIKey of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is CQMSJPUAVGBAMK-OWBHPGMISA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-3-5-10(16)14-12-15(2)11-8(13)6-4-7-9(11)17-12/h4,6-7H,3,5H2,1-2H3/b14-12-.
What are the key properties of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 252.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 2151144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).