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

C24H16F2N2OS — CID 4676821

IUPAC4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C24H16F2N2OS/c1-2-12-28-22-20(26)14-19(25)15-21(22)30-24(28)27-23(29)18-10-8-17(9-11-18)13-16-6-4-3-5-7-16/h1,3-11,14-15H,12-13H2/b27-24-
InChIKeyDOSMJKQFDWDPQO-PNHLSOANSA-N
MW418.47 g/mol
LogP4.95
Rot. Bonds4

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

4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4676821) has the molecular formula C24H16F2N2OS and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4676821
Molecular FormulaC24H16F2N2OS
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C24H16F2N2OS/c1-2-12-28-22-20(26)14-19(25)15-21(22)30-24(28)27-23(29)18-10-8-17(9-11-18)13-16-6-4-3-5-7-16/h1,3-11,14-15H,12-13H2/b27-24-
InChIKeyDOSMJKQFDWDPQO-PNHLSOANSA-N
XLogP4.95
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.95
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

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dimethylamino)benzamide
CID 4147800
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-iodobenzamide
CID 3326877
4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946340
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)-3-phenylprop-2-enamide
CID 3546243
4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946342
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)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953967
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151023
methyl 4-[(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5139423
4-cyano-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151067

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4676821) is 4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of 4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is DOSMJKQFDWDPQO-PNHLSOANSA-N. The full InChI is InChI=1S/C24H16F2N2OS/c1-2-12-28-22-20(26)14-19(25)15-21(22)30-24(28)27-23(29)18-10-8-17(9-11-18)13-16-6-4-3-5-7-16/h1,3-11,14-15H,12-13H2/b27-24-.
What are the key properties of 4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 418.47 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4676821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).