N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide

C15H9F2N3O2S — CID 16953967

IUPACN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(C)on2)sc2cc(F)cc(F)c21
InChIInChI=1S/C15H9F2N3O2S/c1-3-4-20-13-10(17)6-9(16)7-12(13)23-15(20)18-14(21)11-5-8(2)22-19-11/h1,5-7H,4H2,2H3/b18-15-
InChIKeySDKKJQJKKVHNES-SDXDJHTJSA-N
MW333.32 g/mol
LogP2.65
Rot. Bonds2

About N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 16953967) has the molecular formula C15H9F2N3O2S and a molecular weight of 333.32 g/mol. Its IUPAC name is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID16953967
Molecular FormulaC15H9F2N3O2S
Molecular Weight333.32 g/mol
Exact Mass333.04
IUPAC NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(C)on2)sc2cc(F)cc(F)c21
InChIInChI=1S/C15H9F2N3O2S/c1-3-4-20-13-10(17)6-9(16)7-12(13)23-15(20)18-14(21)11-5-8(2)22-19-11/h1,5-7H,4H2,2H3/b18-15-
InChIKeySDKKJQJKKVHNES-SDXDJHTJSA-N
XLogP2.65
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16953925
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)butanamide
CID 5096233
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dimethylamino)benzamide
CID 4147800
4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4676821
5-methyl-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-3-carboxamide
CID 16953837
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849607
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3546243
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43945366
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953973
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43945863
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953844

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide (CID 16953967) is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide is C#CCn1/c(=N/C(=O)c2cc(C)on2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is SDKKJQJKKVHNES-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H9F2N3O2S/c1-3-4-20-13-10(17)6-9(16)7-12(13)23-15(20)18-14(21)11-5-8(2)22-19-11/h1,5-7H,4H2,2H3/b18-15-.
What are the key properties of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide?
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 333.32 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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)-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 16953967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).