N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide

C19H14F2N2OS — CID 41016338

IUPACN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
SMILESC#CCn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(C)c(C)cc21
InChIInChI=1S/C19H14F2N2OS/c1-4-8-23-15-9-11(2)12(3)10-16(15)25-19(23)22-18(24)17-13(20)6-5-7-14(17)21/h1,5-7,9-10H,8H2,2-3H3/b22-19-
InChIKeyYPTPISOFMAOZBO-QOCHGBHMSA-N
MW356.40 g/mol
LogP3.97
Rot. Bonds2

About N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide

N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide (PubChem CID 41016338) has the molecular formula C19H14F2N2OS and a molecular weight of 356.40 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
PubChem CID41016338
Molecular FormulaC19H14F2N2OS
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
SMILESC#CCn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(C)c(C)cc21
InChIInChI=1S/C19H14F2N2OS/c1-4-8-23-15-9-11(2)12(3)10-16(15)25-19(23)22-18(24)17-13(20)6-5-7-14(17)21/h1,5-7,9-10H,8H2,2-3H3/b22-19-
InChIKeyYPTPISOFMAOZBO-QOCHGBHMSA-N
XLogP3.97
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102509
4-acetyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697736
4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980052
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340182
2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41016368
2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide
CID 43945386
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
CID 40889959
2,6-dimethoxy-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997356
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 2104924
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7244578
2-cyclohexyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945427

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide (CID 41016338) is N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide is C#CCn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide?
The InChIKey is YPTPISOFMAOZBO-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H14F2N2OS/c1-4-8-23-15-9-11(2)12(3)10-16(15)25-19(23)22-18(24)17-13(20)6-5-7-14(17)21/h1,5-7,9-10H,8H2,2-3H3/b22-19-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide?
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide has a molecular weight of 356.40 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide is sourced from PubChem (CID 41016338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).