4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C18H10FN3OS — CID 3383921

IUPAC4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cccc(F)c21
InChIInChI=1S/C18H10FN3OS/c1-2-10-22-16-14(19)4-3-5-15(16)24-18(22)21-17(23)13-8-6-12(11-20)7-9-13/h1,3-9H,10H2/b21-18-
InChIKeyJUNLQCGVORCGDC-UZYVYHOESA-N
MW335.36 g/mol
LogP3.09
Rot. Bonds2

About 4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3383921) has the molecular formula C18H10FN3OS and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3383921
Molecular FormulaC18H10FN3OS
Molecular Weight335.36 g/mol
Exact Mass335.05
IUPAC Name4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cccc(F)c21
InChIInChI=1S/C18H10FN3OS/c1-2-10-22-16-14(19)4-3-5-15(16)24-18(22)21-17(23)13-8-6-12(11-20)7-9-13/h1,3-9H,10H2/b21-18-
InChIKeyJUNLQCGVORCGDC-UZYVYHOESA-N
XLogP3.09
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 155569209
N-(3-pentyl-1,3-benzothiazol-2-ylidene)-4-(trifluoromethyl)benzamide
CID 155553908
(Z)-4-fluoro-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)benzamide
CID 741411
(E)-N-(3-ethyl-6-fluorobenzo[d]thiazol-2(3H)-ylidene)-2-fluorobenzamide
CID 2104918
4-cyano-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151069
(Z)-N-(4,6-difluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-phenylacetamide
CID 2151168
(E)-3-fluoro-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)benzamide
CID 2318922
(Z)-N-(6-acetamido-3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-ylidene)-3-fluorobenzamide
CID 4112962
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-iodobenzamide
CID 4291041
(Z)-4-bromo-N-(4,6-difluoro-3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-ylidene)benzamide
CID 5065601
(Z)-N-(4-fluoro-3-propylbenzo[d]thiazol-2(3H)-ylidene)cinnamamide
CID 7247598
N-[(2Z)-6-fluoro-3-(prop-2-yn-1-yl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-4-methanesulfonylbenzamide
CID 16799712

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3383921) is 4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cccc(F)c21.
What is the InChIKey of 4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is JUNLQCGVORCGDC-UZYVYHOESA-N. The full InChI is InChI=1S/C18H10FN3OS/c1-2-10-22-16-14(19)4-3-5-15(16)24-18(22)21-17(23)13-8-6-12(11-20)7-9-13/h1,3-9H,10H2/b21-18-.
What are the key properties of 4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 335.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3383921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).